Computational design of benzothiazole-derived push-pull dyes with high molecular quadratic hyperpolarizabilities

被引：53

作者：

Hrobarik, P

Zahradnik, P

Fabian, WMF

机构：

[1] Karl Franzens Univ Graz, Inst Chem, A-8010 Graz, Austria

[2] Comenius Univ, Dept Organ Chem, Bratislava 84215, Slovakia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 03期

关键词：

D O I：

10.1039/b314150k

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：

Semi-empirical ZINDO SOS and ab initio quadratic response function (DDRPA) calculations on a series of donor - acceptor substituted pi-conjugated chromophores based on styryl benzothiazoles are used to aid in the design of dyes with high non-linear optical properties. Structural modi. cations studied include nature and position of the donor and/or acceptor group as well as the length of the connecting pi-bridge. The most worthwhile target for synthesis are 2-tricyanovinyl-6-p-donor-styryl benzothiazoles and heteroaryl derivatives thereof.

引用

页码：495 / 502

页数：8

共 112 条

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