Theoretical investigation on structures, electronic spectra and nonlinear optical properties of gold compounds [X-“Au(PMe3)”2]

Abstract

The structures, electronic spectra, polarizability and third-order nonlinear optical properties of six gold compounds [X-{Au(PMe 3 )} 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 PPh 3 is replaced by PMe 3 . 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. gold compounds, electronic spectra, NLO properties, DFT

Quantum chemical studies on tuning the second-order nonlinear optical molecular switching of triarylborane derivatives

“…Novel molecular materials with optimal nonlinear optical (NLO) properties are still in great demand because of their primary roles in applications in fields including optical communications and computation, optical switching and limiting, data storage and retrieval, and sensors [1][2][3][4]. Recently, triarylborane (TAB) and its derivatives have attracted increasing attention because of their strong photophysical properties, and have been making greater contributions in the fields of luminescence [5][6][7][8], optoelectronics (organic light-emitting diodes and electroluminescence (OLED/EL), nonlinear optical and two-photon absorption) [9][10][11][12], catalytic polymerization [13][14][15] and anion sensors [16][17][18], because their intriguing electronic structures come from the p  - conjugation through the vacant p-orbital on the boron atom (p(B)) [19,20].…”