Issue 3, 2004

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

Abstract

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

Supplementary files

Article information

Article type
Paper
Submitted
05 Nov 2003
Accepted
03 Dec 2003
First published
06 Jan 2004

Phys. Chem. Chem. Phys., 2004,6, 495-502

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

P. Hrobarik, P. Zahradnik and W. M. F. Fabian, Phys. Chem. Chem. Phys., 2004, 6, 495 DOI: 10.1039/B314150K

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