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Issue 3, 2004
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Computational design of benzothiazole-derived push–pull dyes with high molecular quadratic hyperpolarizabilities

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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.

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

Phys. Chem. Chem. Phys., 2004,6, 495-502
Article type
Paper

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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