Newly synthesized three polymorphic double salts of [Au(NHC)2][AuI2] (NHC = 1-methyl-3-pyridyl-imidazol-2-ylidene) display interesting photoluminescence properties. The ion pair nature of this Au (I) double salt facilitates the aurophilic interaction and warrants the electronic transition between the [AuI2]- centred HOMOs to the [Au(NHC)2]+ centred LUMO as supported by DFT calculations. With different Au...Au distances and orientations of the two pyridyl groups, three polymorphs display emissions of green, red, and dual emission of green and red. Conversions among them could be achieved via solvent, vapor, or mechanical stimulations. TD-DFT and DFT calculations are carried out to give insight to the phenomena.
The luminescence of dinuclear Au(I) (aza-18-crown-6)dithiocarbamate crystals in nine solvents (solvates = toluene, acetonitrile, anisole, THF, acetone, DMSO, m-xylene, DMF, and t-butylbenzene･H2O) were studied by ab initio electronic structure calculations. The luminescence energies and the HOMOs and LUMOs of the S0 states of one, two, and three Au2 complexes are predicted. The two Au2 complexes and three Au2 complexes units of 2･solvates show an obvious red-shifted luminescence verse intermolecular Au(I)…Au(I) distances. Furthermore, the all singlet ground states HOMOs are the Au atoms domain, and the LUMOs belong to SCN unit.
The adiabatic ionization energies of PH3 to P8H10 are predicted with ab initio electronic structure calculations. The optimized ground state geometries, vibrational frequencies, and IR intensities are obtained with density functional theory (DFT) calculations. For PH3 and P2H4, our calculation results of the ionization energies are agreement with the experimental results. The relative energies of isomers clearly shows that the energy of branched chain isomers is lower than unstable straight-chain isomers, and energy difference becomes more pronounced as the molecules become larger. With higher-order phosphanes, the ionization energy can be expected to be no difference.

Chapter 1. Theoretical study on absorption and emission spectra of neutral Au(NHC)X (X=Cl, Br, and I) and Au-NHC double salts [Au(NHC)2]+[AuI2]-
1. Introduction 1
2. Theoretical methods 5
3. Results and Discussion 6
3.1 Neutral Au(NHC)X (X = Cl, Br, and I) 6
3.2 {cis-[Au(NHC)2]+[AuI2]-} (3g) and {trans-[Au(NHC)2]+[AuI2]-} (3r) 7
3.3 Computational of [Au(NHC)X]2 (X = Cl, Br, and I) and Au(I) double salts [Au(NHC)2]+[AuX2]- (X = Cl, Br, and I) 9
3.4 Compared with other Au(I) complexes 10
4. Conclusions 11
References 12
Table I. 18
Table II. 26
Table III. 28
Table IV. 29
Table V. 30
Table VI. 31
Table VII. 35
Table VIII. 39
Figure 1. 40
Figure 2. 41
Figure 3. 42
Figure 4. 43
Figure 5. 44
Figure 6. 45
Figure 7. 46
Figure 8. 47
Figure 9. 48
Figure 10. 49
Figure 11. 50
Chapter 2. Theoretical study on luminescence energies of dinuclear gold(I) (Aza-18-crown-6)dithiocarbamate compounds in different solvents
1. Introduction 51
2. Theoretical methods 55
3. Results and Discussion 56
3.1 One Au2 complex units of 2･solvates 56
3.2 Two Au2 complex units of 2･solvates 57
3.3 Three Au2 complex units of 2･solvates 58
4. Conclusions 60
References 61
Table 1. 64
Figure 1. 70
Figure 2. 72
Chart 1. 121
Chart 2. 123
Chapter 3. Theoretical study on ionization energies of phosphanes
1. Introduction 125
2. Theoretical methods 128
2.1 Ab initio electronic structure calculations 128
2.2 Density functional theory (DFT) 128
2.3 Coupled-cluster Singles and doubles (CCSD) 129
3. Results and Discussion 131
3.1 The neutral and ionic species of PnHn+2 (n = 1-3) 131
3.2 The neutral and ionic species of PnHn+2 (n = 4-8) 133
4. Conclusions 137
References 138
Table I. 140
Table II. 142
Figure 1. 143
Figure 2. 144
Figure 3. 145
Figure 4. 146
Figure 5. 148
Figure 6. 152

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