The change of hydrogen position on π-conjugated bridge to affect NLO property of D(–NH2)-π(DHTPs)-A(–NO2) system

Shuang-Rui Wang,Yao Yao,Zhong-Min Su,Yan-Ling Liu,Hong-Liang Xu

Computational and Theoretical Chemistry（2023）

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摘要

•Based on the π-conjugated DHTPs, four isomers (1–4) with D(–NH2)-π(DHTPs)-A(–NO2) framework are designed and characterized.•The change of hydrogen position on DHTPs bridge can affect their nonlinear optics (NLO) property.•The change of hydrogen position on DHTPs brings distinctive changes in NICS, NPA charge, UV–vis absorption spectrum, etc.

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关键词

Hydrogen position,D-π-A,NLO,NICS,NPA

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