ChemWiki - User contributions [en]

Rep:Mod:lh106module3

2009-01-12T09:59:45Z

Rep:Mod:lh106module2project

Rep:Mod:lh106module2project

2008-12-17T22:20:44Z

Lh106: /* Melting Point */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

== Structure and Stability ==

Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small. The staggered formation is lower in energy because of bond-electron repulsions between the hydrogens

== Comparison With Ethane ==

As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.
Ammonia Borane also bonds differently to ethane. Ethane, having two carbon bonds bonding can covalently bond whereas ammonia borane, having an abnormal valence at the borane has dative bonding with the nitrogen acting as a lewis base.

== Reaction To Make NH3BH3 and To Afford Hydrogen ==

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

== Melting Point ==

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 Debye and 5.9916 Debye calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831</ref>
It has been reported that the solid structure of ammonia-borane takes the form shown below: [[Image:Bh3nh3net.JPG]]

Another way to determine why ammonia-borane has a much higher melting point would be to use the CRYSTAL program in DLVisualise as this would be able to calculate the ground state energy

Rep:Mod:lh106module2project

2008-12-17T22:19:47Z

Lh106: /* Melting Point */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

== Structure and Stability ==

Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small. The staggered formation is lower in energy because of bond-electron repulsions between the hydrogens

== Comparison With Ethane ==

As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.
Ammonia Borane also bonds differently to ethane. Ethane, having two carbon bonds bonding can covalently bond whereas ammonia borane, having an abnormal valence at the borane has dative bonding with the nitrogen acting as a lewis base.

== Reaction To Make NH3BH3 and To Afford Hydrogen ==

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

== Melting Point ==

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 and 5.9916 calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831</ref>
It has been reported that the solid structure of ammonia-borane takes the form shown below:[[Image:Bh3nh3net.JPG]]

Another way to determine why ammonia-borane has a much higher melting point would be to use the CRYSTAL program in DLVisualise as this would be able to calculate the ground state energy

Rep:Mod:lh106module2project

2008-12-17T22:19:27Z

Lh106: /* Structure and Stability */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

== Structure and Stability ==

Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small. The staggered formation is lower in energy because of bond-electron repulsions between the hydrogens

== Comparison With Ethane ==

As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.
Ammonia Borane also bonds differently to ethane. Ethane, having two carbon bonds bonding can covalently bond whereas ammonia borane, having an abnormal valence at the borane has dative bonding with the nitrogen acting as a lewis base.

== Reaction To Make NH3BH3 and To Afford Hydrogen ==

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

== Melting Point ==

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 and 5.9916 calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831</ref>
It has been reported that the solid structure of ammonia-borane takes the form shown below:

Another way to determine why ammonia-borane has a much higher melting point would be to use the CRYSTAL program in DLVisualise as this would be able to calculate the ground state energy

File:Bh3nh3net.JPG

2008-12-17T22:18:31Z

Lh106:

Rep:Mod:lh106module2project

2008-12-17T21:57:11Z

Lh106: /* Mini Project- Fuels of The Future */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

== Structure and Stability ==

Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small.

== Comparison With Ethane ==

As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.
Ammonia Borane also bonds differently to ethane. Ethane, having two carbon bonds bonding can covalently bond whereas ammonia borane, having an abnormal valence at the borane has dative bonding with the nitrogen acting as a lewis base.

== Reaction To Make NH3BH3 and To Afford Hydrogen ==

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

== Melting Point ==

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 and 5.9916 calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831</ref>
It has been reported that the solid structure of ammonia-borane takes the form shown below:

Another way to determine why ammonia-borane has a much higher melting point would be to use the CRYSTAL program in DLVisualise as this would be able to calculate the ground state energy

Rep:Mod:lh106module2project

2008-12-17T21:15:23Z

Lh106: /* Mini Project- Fuels of The Future */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

 '''Structure and Stability''' 
Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small.
As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 and 5.9916 calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831</ref>
It has been reported that the solid structure of ammonia-borane takes the form shown below:

Another way to determine why ammonia-borane has a much higher melting point would be to use the CRYSTAL program in DLVisualise as this would be able to calculate the ground state energy

Rep:Mod:lh106module2project

2008-12-17T21:09:35Z

Lh106: /* Mini Project- Fuels of The Future */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

 '''Structure and Stability''' 
Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small.
As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 and 5.9916 calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831</ref>
It has been reported that the solid structure of ammonia-borane takes the form shown below:

Rep:Mod:lh106module2project

2008-12-17T15:54:31Z

Lh106: /* Mini Project- Fuels of The Future */

== Mini Project- Fuels of The Future ==
Hydrogen is being projected as a the new fuel for the future because, unlike fossil fuels, its only product is water. Hydrogen can be used to release energy when it reacts with oxygen. Of course at room temperature hydrogen is a gas and so is difficult to store as it takes up a lot of room. One way to do this would be to increase the pressure of the hydrogen as the amount of space taken up by hydgogen gas would be lowered:<math>V=nrT/P</math>. Another way would be to change the phase the hydrogen is stored in, that is to store the hydrogen as a liquid or a solid. Obviously as a liquid is going to be easier but would still require too cold a temperature for realistic use of liquid hydrogen (boiling point=-238.4°<ref>http://www.jstor.org/sici?sici=0370-1662(1901)68%3C44%3ATBPOLH%3E2.0.CO%3B2-E&cookieSet=1 The Boiling Point of Liquid Hydrogen, Determined by Hydrogen and Helium Gas Thermometers, James Dewar, Proceedings of the Royal Society of London, Vol. 68, 1901,pg 44</ref>. There is a way to carry the hydrogen via the use of a solid, even though the hydrogen itself is not solid. That would be to store a substance with a high hydrogen content that would be easy to get to.

One molecule that is being explored for this purpose is NH3BH3 because of the large number of hydrogens it contains.<ref>http://www.rsc.org/Publishing/ChemScience/Volume/2008/08/Borane_fuels.asp Borane leadss the way to alternative fuels, Chemical Science</ref>. It is also meant to be stable at room temperature, and so could be easily stored. Computational methods will be used to explore how stable the molecule is.

 '''Structure and Stability''' 
Ammonia Borane could exist as either an eclipsed or staggered form because of rotation around the nitrogen-borane bond- in the same fashion as the isoelectric ethane. The energies of these two forms were compared to find which geometry is taken.I expect the staggered form to be lower in energy as there is less strain between hydrogens as they are further away.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
| Symmetry
|-
| Staggered
| -83.18805550
| 5.8939
| C3V
|-
| Eclipsed
| -83.18425903
| 5.9916
| C3V
|}

The staggered formation does have a lower energy, but the difference between the two is very small.
As previously mentioned, ammonia borane is isoelectric with ethane and so I woudl expect the two to have similar properties, and similar energies. The energy of staggered and eclipsed ethane was calculated, again using the Gaussian program with a DFT B3LYP method and 3-21G base set to give quite a rough result as it is only being used as a comparison.

{| cellspacing="0" cellpadding="0" border="1"
| Form
| Energy, au
| Dipole Moment, Debye
|-
| Staggered
| -79.80931774 au
| 0
|-
| Eclipsed
| -79.80451884
| 0.0001
|}

The BH3 molecules are slightly more stable than the ethane, this suggests that the bonding between nitrogen and borane is stronger than in the organic analogue.

The stability of the different components of the reaction was calculated using Gaussian. This were then compared to see whether the reaction would take place.

{| cellspacing="0" cellpadding="0" border="1"
| NH4Cl
| -517.32723694
|-
| NaCl
| -622.55076536
|-
| H2
| -1.17548239
|-
| NaBH4
| -190.05019313
|}
The overall energy of the reaction can be calculated by taking away the energy of the products from the energy of the reactants, in this case Etotal=(E(NH3BH3)+E(NaCl)+E(H2))-(E(NH4Cl)+E(NaBH4))
This gives an energy of +3.842 au for the staggered form and +3.846663 au for the eclipsed isomer. Gibbs free energy can be used to determine whether a reaction occurs .

Although isoelectric to ethane, ammonia-borane has a much higher melting point. It has been thought that this is done to the polar nature of ammonia-borane, this is supported by the high dipole of 5.8939 and 5.9916 calculated for the staggered and eclipsed ammonia-borane respectively. Ammonia-borane also has a great capacity for hydrogen bonding both between the borane and ammonia ends of the molecule <ref>http://www.rsc.org/ej/CP/2007/b617781f.pdf Ashley C. Stowe, Wendy J. Shaw,* John C. Linehan, Benjamin Schmid and
Tom Autrey, Physical Chemistry Chemical Physics, 2007, 9, 1831