First theoretical probe for alkynyl bridged thiophene modified coumarin nonlinear optical materials with D-pi-A and A-pi-D-pi-A structures

Li, Shanggeng Zhu, Fanghua Zhou, Yawen Hu, Jiaming Li, Jing Li, Ning Zhang, Shuai He, Zhibing Zhang, Lin

Journal of nonlinear optical physics & materials2022，Vol.31Issue(2) ：15.DOI:10.1142/S0218863522500084

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NSTL
World Scientific

First theoretical probe for alkynyl bridged thiophene modified coumarin nonlinear optical materials with D-pi-A and A-pi-D-pi-A structures

Li, Shanggeng ¹Zhu, Fanghua ¹Zhou, Yawen ¹Hu, Jiaming ¹Li, Jing ¹Li, Ning ¹Zhang, Shuai ¹He, Zhibing ¹Zhang, Lin¹

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作者信息

1. China Acad Engn Phys
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Abstract

First-principles exploration is very important to molecular design. In this study, geometric structure, intramolecular charge transfer (ICT), energy levels, polar moment, and ultraviolet-visible (UV-Vis) spectroscopy of eight novel and different alkynyl bridged thiophene modified coumarin nonlinear optical molecules with D-pi-A and A-pi-D-pi-A structures had been studied by density-functional theory (DFT) calculations within B3LYP hybrid functional using 6-31 G(d, p) Gaussian type molecular-orbital basis set. This has guiding significance for the design of nonlinear optical molecules and the development of coumarin-based photoelectric molecules.

Key words

Nonlinear effect/two-photon absorption/coumarin/A-pi-D-pi-A structure/frontier molecular orbital theory/2-PHOTON EXCITATION/ENHANCEMENT/ABSORPTION/PHOTOPOLYMERIZATION/RECTIFICATION/AMPLIFICATION/SCATTERING/DESIGN

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出版年

2022

Journal of nonlinear optical physics & materials

SCI

ISSN：0218-8635

参考文献量47

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