Quantum chemical investigation on one- and two-photon absorption properties for a series of donor-π-acceptor-type compounds with trivalent boron as an acceptor

被引：4

作者：

Lin, Na

Zhao, Xian ^{[1
]}

Cheng, Xiu-Feng

Jiang, Min-Hua

机构：

[1] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China

[2] AlbaNova Univ Ctr, Royal Inst Technol, Dept Theoret Chem, S-10691 Stockholm, Sweden

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 820卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

two-photon absorption; cross section; trivalent boron; INDO/SDCl;

D O I：

10.1016/j.theochem.2007.06.011

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, one- and two-photon absorption properties as well as the transition nature of a series of donor-pi-acceptor-type compounds with trivalent boron as an acceptor have been theoretically studied by using INDO/SDCI method. Our calculations indicate that the four o-methyl moieties on the two mesityl groups play an important part in protecting the trivalent boron from being attacked by oxygen in the air. The trivalent boron containing group can be an all-right electron-acceptor with some bulky groups attached to it. On the basis of geometry optimization and UV-vis spectra, the positions and strengths of two-photon absorption for these molecules were reported. (C) 2007 Published by Elsevier B.V.

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收藏

页码：98 / 106

页数：9

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