摘要
The structures,electronic spectra,polarizability and third-order nonlinear optical properties of six gold compounds [X-{Au(PMe3)}2]were investigated by density functional theory(DFT)B3LYP and BhandHLYP methods.It was found that the calculation methods and basis set are rational for the object of study,and molecular structures change slightly when PPh3 is replaced by PMe3.The spatial effects of the bridging section have a significant influence on the polarizability,but indistinctive to the third-order nonlinear optical(NLO)coefficient.As a result of the conjugated effect in different compounds,the third-order polarizability of molecule 1a is the smallest,while that of molecule 2a is the largest.Au has donor ability in molecule 1a but acceptor ability in molecules 2a-6a by analyzing the electronic spectra and frontier molecular orbitals constitute maximal absorption,which indicates the contribution of Au to NLO properties in the six molecules is different.
The structures,electronic spectra,polarizability and third-order nonlinear optical properties of six gold compounds [X-{Au(PMe3)}2]were investigated by density functional theory(DFT)B3LYP and BhandHLYP methods.It was found that the calculation methods and basis set are rational for the object of study,and molecular structures change slightly when PPh3 is replaced by PMe3.The spatial effects of the bridging section have a significant influence on the polarizability,but indistinctive to the third-order nonlinear optical(NLO)coefficient.As a result of the conjugated effect in different compounds,the third-order polarizability of molecule 1a is the smallest,while that of molecule 2a is the largest.Au has donor ability in molecule 1a but acceptor ability in molecules 2a-6a by analyzing the electronic spectra and frontier molecular orbitals constitute maximal absorption,which indicates the contribution of Au to NLO properties in the six molecules is different.
基金
supported by the National Natural Science Foundation of China(20873017)
Program for Changjiang Scholars and Innovative Research Team in University(IRT0714)
