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Date | Name | Thumbnail | Size | Description | Versions |
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21:03, 16 December 2009 | Reaction path.gif (file) | ![]() |
1.93 MB | Reaction_path.gif | 1 |
14:49, 16 December 2009 | HOMOs of the exo and endo transiton structures.jpg (file) | ![]() |
32 KB | HOMOs_of_the_exo_and_endo_transiton_structures.jpg | 1 |
14:48, 16 December 2009 | Obtained information on the exo and endo transition structures of the reaction of Cyclohexa-1,3-diene with maleic anhydride.jpg (file) | ![]() |
38 KB | Obtained_information_on_the_exo_and_endo_transition_structures_of_the_reaction_of_Cyclohexa-1,3-diene_with_maleic_anhydride.jpg | 1 |
14:48, 16 December 2009 | Summary of the energy variation in the Diels-Alder Reaction.jpg (file) | ![]() |
14 KB | Summary_of_the_energy_variation_in_the_Diels-Alder_Reaction.jpg | 1 |
14:47, 16 December 2009 | Energy variation in the Diels-Alder Reaction (Energy vs. Intrinsic Reaction Coordinate).jpg (file) | ![]() |
20 KB | Energy_variation_in_the_Diels-Alder_Reaction_(Energy_vs._Intrinsic_Reaction_Coordinate).jpg | 1 |
14:46, 16 December 2009 | Optimised cis-butadiene molecule and its Frontier molecular orbitals .jpg (file) | ![]() |
22 KB | Optimised_TRANSITION STATE_and_its_Frontier_molecular_orbitals_.jpg | 1 |
14:45, 16 December 2009 | Lowest positive frequency corresponding to an asymmetric motion of the ethylene fragment.jpg (file) | ![]() |
14 KB | Lowest_positive_frequency_corresponding_to_an_asymmetric_motion_of_the_ethylene_fragment.jpg | 1 |
14:45, 16 December 2009 | Imaginary frequency was obtained at 956 cm-1 corresponding to the rapprochement of ethylene from the top to the cis-butadiene.jpg (file) | ![]() |
18 KB | Imaginary_frequency_was_obtained_at_956_cm-1_corresponding_to_the_rapprochement_of_ethylene_from_the_top_to_the_cis-butadiene.jpg | 1 |
14:44, 16 December 2009 | Optimised Transition Structure using the force constant matrix method.jpg (file) | ![]() |
8 KB | Optimised_Transition_Structure_using_the_force_constant_matrix_method_diels Alder | 1 |
14:42, 16 December 2009 | Optimised ethylene molecule and its Frontier molecular orbitals.jpg (file) | ![]() |
21 KB | Optimised_ethylene_molecule_and_its_Frontier_molecular_orbitals.jpg | 1 |
14:42, 16 December 2009 | Optimised cis-butadiene molecule and its Frontier molecular orbitals.jpg (file) | ![]() |
22 KB | Optimised_cis-butadiene_molecule_and_its_Frontier_molecular_orbitals.jpg | 1 |
14:41, 16 December 2009 | Summary of activation energies (in kcal mol) .jpg (file) | ![]() |
15 KB | Summary_of_activation_energies_(in_kcal_mol)_.jpg | 1 |
14:41, 16 December 2009 | Summary of energies (in hartree).jpg (file) | ![]() |
35 KB | Summary_of_energies_(in_hartree).jpg | 1 |
14:39, 16 December 2009 | Obtained gauche 2 conformer from the IRC calculation of the chair transition state.jpg (file) | ![]() |
8 KB | Obtained_gauche_2_conformer_from_the_IRC_calculation_of_the_chair_transition_state.jpg | 1 |
14:38, 16 December 2009 | Imaginary frequency corresponding to Cope rearrangement in the boat transition state structure.jpg (file) | ![]() |
17 KB | Imaginary_frequency_corresponding_to_Cope_rearrangement_in_the_boat_transition_state_structure.jpg | 1 |
14:38, 16 December 2009 | Boat Transition Structure obtained from the QST2 calculation.jpg (file) | ![]() |
10 KB | Boat_Transition_Structure_obtained_from_the_QST2_calculation.jpg | 1 |
14:37, 16 December 2009 | Updated structures of reactant and product for the QST2 calculation.jpg (file) | ![]() |
19 KB | Updated_structures_of_reactant_and_product_for_the_QST2_calculation.jpg | 1 |
14:37, 16 December 2009 | Structures of reactant and product for the QST2 calculation that failed.jpg (file) | ![]() |
18 KB | Structures_of_reactant_and_product_for_the_QST2_calculation_that_failed | 1 |
14:36, 16 December 2009 | Comparison of the two different methods used for the optimisation of the chair transition structures.jpg (file) | ![]() |
20 KB | Comparison__of_the_two_different_methods_used_for_the_optimisation_of_the_chair_transition_structures.jpg | 1 |
14:35, 16 December 2009 | Comparison between the chair transition states obtained from the two different methods used.jpg (file) | ![]() |
35 KB | Comparison_between_the_chair_transition_states_obtained_from_the_two_different_methods_used.jpg | 1 |
14:34, 16 December 2009 | Transition structures obtained from theory.jpg (file) | ![]() |
27 KB | Transition_structures_obtained_from_theory.jpg | 1 |
14:32, 16 December 2009 | Optimised Transition State geometry obtained from the first step of frozen coordinate method TS CHAIR OPT 2frozencoordinate.jpg (file) | ![]() |
13 KB | Optimised_Transition_State_geometry_obtained_from_the_first_step_of_frozen_coordinate_method_TS_CHAIR_OPT_2frozencoordinate.jpg | 1 |
14:31, 16 December 2009 | Imaginary frequency corresponding to Cope rearrangement in the chair transition state structure.jpg (file) | ![]() |
16 KB | Imaginary_frequency_corresponding_to_Cope_rearrangement_in_the_chair_transition_state_structure.jpg | 1 |
14:31, 16 December 2009 | Optimised Transition State geometry obtained from force constant matrix computation (ts chair opt freq1).jpg (file) | ![]() |
11 KB | Optimised_Transition_State_geometry_obtained_from_force_constant_matrix_computation_(ts_chair_opt_freq1).jpg | 1 |
14:29, 16 December 2009 | Guess for the chairtransition structure (ts chair guess).jpg (file) | ![]() |
8 KB | Guess_for_the_chairtransition_structure_(ts_chair_guess).jpg | 1 |
14:29, 16 December 2009 | Allyl fragment CH2CHCH2 (TRANSITIONSTATE ALLYL FRAGMENT).jpg (file) | ![]() |
8 KB | Allyl_fragment_CH2CHCH2_(TRANSITIONSTATE_ALLYL_FRAGMENT).jpg | 1 |
14:28, 16 December 2009 | Different energy data obtained from the output .jpg (file) | ![]() |
29 KB | Table summarising the Different_energy_data_obtained_from_the_output | 1 |
14:27, 16 December 2009 | IR spectrum of react anti2.jpg (file) | ![]() |
21 KB | IR_spectrum_of_react_anti2 | 1 |
14:26, 16 December 2009 | React anti2 B3LYP 6-31G.jpg (file) | ![]() |
10 KB | Table for react_anti2 using the B3LYP/6-31G level of theory | 1 |
14:25, 16 December 2009 | React anti2.jpg (file) | ![]() |
10 KB | Table for react_anti2 | 1 |
14:24, 16 December 2009 | React gauche4.jpg (file) | ![]() |
10 KB | Table for react_gauche4 | 1 |
19:15, 8 December 2009 | CO stretches on the IR spectrum of D. (C4H4)Fe(CO)3.JPG (file) | 25 KB | CO_stretches_on_the_IR_spectrum_of_D._(C4H4)Fe(CO)3.JPG | 1 | |
19:14, 8 December 2009 | CO stretches on the IR spectrum of A. (C4H6)Fe(CO)3.JPG (file) | 20 KB | CO_stretches_on_the_IR_spectrum_of_A._(C4H6)Fe(CO)3.JPG | 1 | |
19:13, 8 December 2009 | Frontier MO diagram of (C4H4)Fe(CO)3.JPG (file) | 37 KB | Frontier_MO_diagram_of_(C4H4)Fe(CO)3.JPG | 1 | |
19:13, 8 December 2009 | D. (C4H4)Fe(CO)3 table.JPG (file) | 20 KB | D._(C4H4)Fe(CO)3_table.JPG | 1 | |
19:13, 8 December 2009 | D Fe(CO)3(C4H4).mol (file) | ![]() |
1 KB | D_Fe(CO)3(C4H4).mol | 1 |
19:11, 8 December 2009 | Frontier Molecular orbitals of free cyclobutadiene.JPG (file) | 35 KB | Frontier_Molecular_orbitals_of_free_cyclobutadiene.JPG | 1 | |
19:10, 8 December 2009 | Summary of the first part of the Mini Project.JPG (file) | 42 KB | Summary_of_the_first_part_of_the_Mini_Project.JPG | 1 | |
19:10, 8 December 2009 | Molecular orbitals of the butadiene ligand, as obtained from computational results and as expected from MO theory..JPG (file) | 71 KB | Molecular_orbitals_of_the_butadiene_ligand,_as_obtained_from_computational_results_and_as_expected_from_MO_theory..JPG | 1 | |
19:09, 8 December 2009 | C. (C5H5)Ta(C4H6)Cl2 table.JPG (file) | 19 KB | C._(C5H5)Ta(C4H6)Cl2_table.JPG | 1 | |
19:08, 8 December 2009 | C (C5H5)Ta(C4H6)Cl2.mol (file) | ![]() |
2 KB | C_(C5H5)Ta(C4H6)Cl2.mol | 1 |
19:06, 8 December 2009 | B. Fe(CO)3(C4H6) table.JPG (file) | 17 KB | B._Fe(CO)3(C4H6)_table.JPG | 1 | |
19:06, 8 December 2009 | B Fe(CO)3(C4H6).mol (file) | ![]() |
2 KB | B_Fe(CO)3(C4H6).mol | 1 |
19:02, 8 December 2009 | A. Rh(C4H6)2Cl table.JPG (file) | 18 KB | A._Rh(C4H6)2Cl_table.JPG | 1 | |
19:01, 8 December 2009 | A Rh(C4H6)2Cl.mol (file) | ![]() |
2 KB | A_Rh(C4H6)2Cl.mol | 1 |
18:59, 8 December 2009 | Optimised Butadiene and Optimised Cyclobutadiene.JPG (file) | 15 KB | Optimised_Butadiene_and_Optimised_Cyclobutadiene.JPG | 1 | |
18:47, 8 December 2009 | Optimazation plot of BH3.jpg (file) | ![]() |
72 KB | Optimazation_plot_of_BH3.jpg | 1 |
18:44, 8 December 2009 | Analysis of the low frequency vibtations of the cis and trans isomer.jpg (file) | ![]() |
42 KB | Analysis_of_the_low_frequency_vibtations_of_the_cis_and_trans_isomer.jpg | 1 |
18:40, 8 December 2009 | IR spectrum of trans-Mo(CO)4(PCl3)2.jpg (file) | ![]() |
26 KB | IR_spectrum_of_trans-Mo(CO)4(PCl3)2.jpg | 1 |
18:40, 8 December 2009 | IR spectrum of cis-Mo(CO)4(PCl3)2.jpg (file) | ![]() |
30 KB | IR_spectrum_of_cis-Mo(CO)4(PCl3)2.jpg | 1 |