A. Theoretical study of the Elusive Oxaziridine (c-H2CONH)
The formation paths of oxaziridine on singlet and triplet CH2+HNO reaction surfaces have been studied with ab initio electronic structure calculations. The coupled cluster CCSD method with cc-pVTZ basis set are used to optimize the geometries of the complexes, transition states, intermediates, and dissociation products. The energies of these optimized geometries are refined by CCSD(T)/CBS with CCSD/cc-pVTZ zero-point energy corrections. The reaction paths with transition states were determined using intrinsic reaction coordinate calculations. The minimum energy crossing points between singlet and triplet potential energy surfuces are searched by CPMCSCF method with TZVPP basis set. Oxaziridine was observed along with the predicated ionization potentials of CH3NO isomers, the results help to confirm the experimental observations.
B. Ionization potential calculations of C3H6O isomers
In this thesis, the ionization potentials of the molecule formula C3H6O isomers such as enols, aldehydes, and ketones are obtained by ab initio electronic structure calculation. The optimized geometries and the harmonic frequencies of the C3H6O isomers are searched at B3LYP/cc-pVTZ level. The electronic structure calculations locate the closed-shell neutral local minima, whose adiabatic ionization potentials and relative energies are refined at the CCSD(T)/CBS level with B3LYP/cc-pVTZ zero-point energy corrections. The adiabatic ionization potentials of the C3H6O isomers are found to be in the range of 8.62 to 10.25 eV.
C. Franck-Condon simulated electronic spectra of gold carbene complexes
The Franck-Condon simulated emission spectra of gold carbene complexes of [Au(NHC)2][AgBr2] are studied by ab initio electronic structure calculation. The optimized geometries, the harmonic frequencies and the vibrational modes of the ground state (S0) and the first triplet state (T1) gold carbene complexes are searched at density functional theory wB97XD/LanL2DZ level. The Franck-Condon simulated emission spectra of Au(I)-NHC complexes are calculated, then the spectra are compared with the experimental emission spectra. The results are consistent with experimental spectra.

A. Theoretical study of the Elusive Oxaziridine (c-H2CONH) 1
1. Introduction 1
2. Theoretical methods 3
2.1 Ab initio electronic structure calculations for the reaction pathways 3
2.2 Coupled-Cluster theory 3
2.3 Complete Basis Set (CBS) 4
2.4 CPMCSCF(Coupled Perturbed Multi-Configuration Self-Consistent Field) 5
3. Results and Discussions 7
3.1 Collision Complexes 7
3.2 Reaction pathways between complexes 8
3.3 Reaction pathways between Oxaziridine and intermediates 11
3.4 Reaction pathways of 1c2 and 1c3 isomerization 13
3.5 Reaction pathways about isomerization processes between c1 and c1' 14
3.6 Ionization potentials of CH3NO isomers in experiment 14
4. Conclusion 17
5. Reference 19
Table A1. The calculated energies for CCSD/cc-pVTZ optimized geometries of reactants, complexes, intermediates, transition states, and dissociation products of the singlet and triplet CH2+HNO reaction. 23
Table A2. The calculated adiabatic ionization potentials for the CCSD/cc-pVTZ optimized geometries of CH3NO isomers. 28
Figure A1. The pathway of the complete singlet surface, in which the energy in kJ/mol relative to 3CH2+HNO reaction, are compute CCSD(T)/CBS at CCSD/cc-pVTZ optimized geometries. 32
Figure A2. The pathway of the complete triplet surface, in which the energy in kJ/mol relative to 3CH2+HNO reaction, are compute CCSD(T)/CBS at CCSD/cc-pVTZ optimized geometries. 33
Figure A3. The pathway between the singlet and triplet complexes, in which the energy in kJ/mol relative to 3CH2+HNO reaction, are compute CCSD(T)/CBS at CCSD/cc-pVTZ optimized geometries. 34
Figure A4. The pathway of the 1c1 group, in which the energy in kJ/mol relative to 3CH2+HNO reaction, are compute CCSD(T)/CBS at CCSD/cc-pVTZ optimized geometries. 35
Figure A5. The pathway of the 3c1 group, in which the energy in kJ/mol relative to 3CH2+HNO reaction, are compute CCSD(T)/CBS at CCSD/cc-pVTZ optimized geometries. 36
Figure A6. The pathway of the c1 inversion process, in which the energy in kJ/mol relative to 1c1, are compute CCSD(T)/CBS at CCSD/cc-pVTZ optimized geometries. 37
Figure A7. The CCSD/cc-pVTZ optimized geometries of reactants, complexes, intermediates, dissociation products, and intersystem crossings of CH2+HNO reaction, in which the point group is in parenthesis, lengths in angstrom, and angles in degree. 38
Figure A8. The CCSD/cc-pVTZ optimized geometries of vibrational transition states of the CH2+HNO reaction, in which the point group is in parenthesis, lengths in angstrom, and angles in degree. 44
Figure A9. The CCSD/cc-pVTZ optimized geometries of CH3NO isomers, in which the point group is in parenthesis, lengths in angstrom, and angles in degree. 49
Figure A10. The intrinsic reaction coordinate path of each channel. 55
Figure A11. The relation between theoretical ionization potentials and experimental temperature program desorption profiles. 76
B. Ionization potential calculations of C3H6O isomers 77
1. Introduction 77
2. Theoretical methods 79
2.1 Ab initio electronic structure calculation 79
2.2 DFT (Density Functional Theory) 79
3. Results and Discussions 81
3.1 Ketone compound 81
3.2 Aldehyde compound 82
3.3 Epoxide compound 82
3.4 Enol compound 83
3.5 Alcohol compound 86
4. Conclusion 89
5. Reference 91
Table B1. The calculated adiabatic ionization potentials for the B3LYP/cc-pVTZ optimized geometries of C3H6O isomers. 95
Table B2. The tendency of adiabatic ionization potentials of C3H6O functional groups. 99
Table B3. The HOMO populations of molecular orbital diagram of neutral and cationic C3H6O isomers. 100
Figure B1. The B3LYP/cc-pVTZ optimized geometries of C3H6O isomers, in which the point group is in parenthesis, lengths in angstrom, and angles in degree. 113
C. Franck-Condon simulated electronic spectra of gold carbene complexes 121
1. Introduction 121
2. Theoretical methods 123
2.1 Ab initio electronic structure calculation 123
2.2 Franck-Condon simulation spectrum 123
3. Results and Discussions 127
[Au(C16, EC2-imy)2][AgBr2] (I) Emission spectrum 127
[Au(C1, EC16-imy)2][AgBr2] (II) Emission spectrum 128
4. Conclusion 129
5. Reference 131
Table C1. The vibration mode description and frequency of [Au(C1, EC1-imy)2][AgBr2]. 134
Figure C1. [Au(C16, EC2-imy)2][AgBr2] emission spectrum. 146
Figure C2. [Au(C1, EC16-imy)2][AgBr2] emission spectrum. 147
Figure C3. The optimized geometries of [Au(C1, EC1-imy)2][AgBr2] by wB97XD/LanL2DZ for singlet ground state and the first triplet state, in which the point group is in parenthesis, lengths in angstrom, and angles in degree. 148
Figure C4. Orbital diagram of HOMO-4 to LUMO+4 levels of [Au(C1, EC1-imy)2][AgBr2] for the single state and the first triplet state. 150
Figure C5. Orbital diagram of HOMO-4 to LUMO+4 levels of [Au(C16, EC2-imy)2][AgBr2] for the single state and the first triplet state. 152
Figure C6. Orbital diagram of HOMO-4 to LUMO+4 levels of [Au(C1, EC16-imy)2][AgBr2] for the single state and the first triplet state. 154

A. Theoretical study of the Elusive Oxaziridine (c-H2CONH)
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