三苯胺衍生物分子非线性光学性质的理论研究

在密度泛函理论水平上,利用响应函数方法,研究了1-{(1E)-2-4-(二苯胺基)苯基]乙烯基}-4-4-N,N-二甲胺]苯(PVMB)和1-(1E)-2-(4-(1E)-2-{4-4-N,N-二甲胺]苯基}乙烯基)苯基]苯胺}苯基)乙烯基]-4-4-N,N-二甲胺]苯(DPVMB)两分子的双光子吸收特性.计算结果表明,这两个化合物都具有较好的双光子吸收特性,且具有两分支结构的DPVMB分子比具有单支结构的PVMB分子有更强的双光子吸收强度.计算数值结果和实验结果符合地较好.

Theoretical studies on nonlinear optical properties of triphenylamine derivatives

The one-photon and two-photon absorption properties of 1-{(1E)-2-4-(diphenylamino)phenyl]vinyl}-4-4-N,N-di-methylamino]benzene(PVMB) and1-(1E)-2-(4-{4-((1E)-2-{4-4-N,N-di-methylamino]pheny}vinyl)phenyl]phenylamino}phenyl)vinyi]-44-N,N-di-methyl-amino]benzene(DPVMB) are investigated by use of the analytic response theory at density functional theory level. Results show that the two compounds are good two-photon absorption materials, and the two-photon absorption cross section of DPVMB molecule is stronger than that of PVMB molecule. The numerical calculations are of good agreement with the measurement.