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Date Name Thumbnail Size Description Versions
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
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