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Results for Dap207 talk block log uploads logs

A user with 177 edits. Account created on 16 November 2009.

21:0621:06, 16 December 2009 diff hist −606 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →3) Study of the regioselectivity of the Diels Alder Reaction using the reaction of Cyclohexa-1,3-diene with maleic anhydride as example
21:0621:06, 16 December 2009 diff hist +757 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →3) Study of the regioselectivity of the Diels Alder Reaction using the reaction of Cyclohexa-1,3-diene with maleic anhydride as example
21:0521:05, 16 December 2009 diff hist −599 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Reaction Path (IRC Calculation)
21:0421:04, 16 December 2009 diff hist −606 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Analysis of FMOs
21:0421:04, 16 December 2009 diff hist +612 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Analysis of FMOs
21:0421:04, 16 December 2009 diff hist −606 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Analysis of FMOs
21:0321:03, 16 December 2009 diff hist −1,212 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Analysis of the imaginary vibration
21:0321:03, 16 December 2009 diff hist +17 N File:Reaction path.gif Reaction_path.gif current
21:0121:01, 16 December 2009 diff hist +2,843 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Analysis of the imaginary vibration
20:5820:58, 16 December 2009 diff hist −2 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →References
20:5720:57, 16 December 2009 diff hist +63 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →2) Optimisation of the transition structure of the Diels-Alder Reaction and analysis of FMOs
20:5620:56, 16 December 2009 diff hist −608 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →1) Optimisation of cis-butadiene and ethylene and analysis of its FMOs
20:5520:55, 16 December 2009 diff hist +61 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →1) Optimisation of cis-butadiene and ethylene and analysis of its FMOs
20:5520:55, 16 December 2009 diff hist +663 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →The Diels Alder Cycloaddition
20:5420:54, 16 December 2009 diff hist −1,213 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →4. CALCULATION OF ACTIVATION ENERGIES FOR THE REACTION PROCEEDING VIA THE BOAT AND THE CHAIR TS
20:5420:54, 16 December 2009 diff hist +1,326 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →4. CALCULATION OF ACTIVATION ENERGIES FOR THE REACTION PROCEEDING VIA THE BOAT AND THE CHAIR TS
20:5120:51, 16 December 2009 diff hist +4 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →2. OPTIMIZING THE BOAT TRANSITION STRUCTURE
20:5020:50, 16 December 2009 diff hist −598 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →3. ANALYSING THE DIFFERENT REACTION PATHS AND THEIR OUTCOMES USING THE IRC METHOD
20:4920:49, 16 December 2009 diff hist −2,424 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →2. OPTIMIZING THE BOAT TRANSITION STRUCTURE
20:4820:48, 16 December 2009 diff hist +3,342 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →2. OPTIMIZING THE BOAT TRANSITION STRUCTURE
20:4620:46, 16 December 2009 diff hist −70 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →1. OPTIMIZING THE CHAIR TRANSITION STRUCTURE
20:4420:44, 16 December 2009 diff hist −4,172 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →1. OPTIMIZING THE CHAIR TRANSITION STRUCTURE
20:4220:42, 16 December 2009 diff hist −88 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →Optimizing the Reactants and Products
20:4120:41, 16 December 2009 diff hist +4,702 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →1. OPTIMIZING THE CHAIR TRANSITION STRUCTURE
20:3720:37, 16 December 2009 diff hist +2 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles →1. OPTIMIZING THE CHAIR TRANSITION STRUCTURE
20:3620:36, 16 December 2009 diff hist +142 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles No edit summary
20:3420:34, 16 December 2009 diff hist −47 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles No edit summary
20:3120:31, 16 December 2009 diff hist −606 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles No edit summary
20:3020:30, 16 December 2009 diff hist +588 Rep:Mod3TRANSITIONSTRUCTURES:DanielPohoryles No edit summary
14:4914:49, 16 December 2009 diff hist +50 N File:HOMOs of the exo and endo transiton structures.jpg HOMOs_of_the_exo_and_endo_transiton_structures.jpg current
14:4814:48, 16 December 2009 diff hist +127 N File:Obtained information on the exo and endo transition structures of the reaction of Cyclohexa-1,3-diene with maleic anhydride.jpg Obtained_information_on_the_exo_and_endo_transition_structures_of_the_reaction_of_Cyclohexa-1,3-diene_with_maleic_anhydride.jpg current
14:4814:48, 16 December 2009 diff hist +63 N File:Summary of the energy variation in the Diels-Alder Reaction.jpg Summary_of_the_energy_variation_in_the_Diels-Alder_Reaction.jpg current
14:4714:47, 16 December 2009 diff hist +91 N File:Energy variation in the Diels-Alder Reaction (Energy vs. Intrinsic Reaction Coordinate).jpg Energy_variation_in_the_Diels-Alder_Reaction_(Energy_vs._Intrinsic_Reaction_Coordinate).jpg current
14:4614:46, 16 December 2009 diff hist +67 N File:Optimised cis-butadiene molecule and its Frontier molecular orbitals .jpg Optimised_TRANSITION STATE_and_its_Frontier_molecular_orbitals_.jpg current
14:4514:45, 16 December 2009 diff hist +92 N File:Lowest positive frequency corresponding to an asymmetric motion of the ethylene fragment.jpg Lowest_positive_frequency_corresponding_to_an_asymmetric_motion_of_the_ethylene_fragment.jpg current
14:4514:45, 16 December 2009 diff hist +129 N File:Imaginary frequency was obtained at 956 cm-1 corresponding to the rapprochement of ethylene from the top to the cis-butadiene.jpg Imaginary_frequency_was_obtained_at_956_cm-1_corresponding_to_the_rapprochement_of_ethylene_from_the_top_to_the_cis-butadiene.jpg current
14:4414:44, 16 December 2009 diff hist +81 N File:Optimised Transition Structure using the force constant matrix method.jpg Optimised_Transition_Structure_using_the_force_constant_matrix_method_diels Alder current
14:4214:42, 16 December 2009 diff hist +67 N File:Optimised ethylene molecule and its Frontier molecular orbitals.jpg Optimised_ethylene_molecule_and_its_Frontier_molecular_orbitals.jpg current
14:4214:42, 16 December 2009 diff hist +72 N File:Optimised cis-butadiene molecule and its Frontier molecular orbitals.jpg Optimised_cis-butadiene_molecule_and_its_Frontier_molecular_orbitals.jpg current
14:4114:41, 16 December 2009 diff hist +49 N File:Summary of activation energies (in kcal mol) .jpg Summary_of_activation_energies_(in_kcal_mol)_.jpg current
14:4114:41, 16 December 2009 diff hist +36 N File:Summary of energies (in hartree).jpg Summary_of_energies_(in_hartree).jpg current
14:3914:39, 16 December 2009 diff hist +86 N File:Obtained gauche 2 conformer from the IRC calculation of the chair transition state.jpg Obtained_gauche_2_conformer_from_the_IRC_calculation_of_the_chair_transition_state.jpg current
14:3814:38, 16 December 2009 diff hist +98 N File:Imaginary frequency corresponding to Cope rearrangement in the boat transition state structure.jpg Imaginary_frequency_corresponding_to_Cope_rearrangement_in_the_boat_transition_state_structure.jpg current
14:3814:38, 16 December 2009 diff hist +64 N File:Boat Transition Structure obtained from the QST2 calculation.jpg Boat_Transition_Structure_obtained_from_the_QST2_calculation.jpg current
14:3714:37, 16 December 2009 diff hist +71 N File:Updated structures of reactant and product for the QST2 calculation.jpg Updated_structures_of_reactant_and_product_for_the_QST2_calculation.jpg current
14:3714:37, 16 December 2009 diff hist +71 N File:Structures of reactant and product for the QST2 calculation that failed.jpg Structures_of_reactant_and_product_for_the_QST2_calculation_that_failed current
14:3614:36, 16 December 2009 diff hist +105 N File:Comparison of the two different methods used for the optimisation of the chair transition structures.jpg Comparison__of_the_two_different_methods_used_for_the_optimisation_of_the_chair_transition_structures.jpg current
14:3514:35, 16 December 2009 diff hist +95 N File:Comparison between the chair transition states obtained from the two different methods used.jpg Comparison_between_the_chair_transition_states_obtained_from_the_two_different_methods_used.jpg current
14:3414:34, 16 December 2009 diff hist +46 N File:Transition structures obtained from theory.jpg Transition_structures_obtained_from_theory.jpg current
14:3214:32, 16 December 2009 diff hist +127 N File:Optimised Transition State geometry obtained from the first step of frozen coordinate method TS CHAIR OPT 2frozencoordinate.jpg Optimised_Transition_State_geometry_obtained_from_the_first_step_of_frozen_coordinate_method_TS_CHAIR_OPT_2frozencoordinate.jpg current

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