三苯胺衍生物分子非线性光学性质的理论研究

Theoretical studies on nonlinear optical properties of triphenylamine derivatives

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.

The one-photon and two-photon absorption properties of 1-{（1E）-2- [ 4- （diphenylamino） phenyl ] vinyl } -4- [ 4-N, N-di-methylamino] benzene （PVMB） and 1- [ （ 1E ）- 2- （ 4- { [ 4- （ （ 1 E ）- 2- {4- [ 4-N, N- dimethylamino] pheny } vinyl） phenyl ] phenylamino } phenyl） vinyl ]-4 [ 4-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.