Nonlinear optical properties of novel thiophene derivatives: Experimental and ab initio time-dependent coupled perturbed Hartree-Fock studies

Article abstract of DOI:10.1063/1.465398

We report in this paper experimental and theoretical studies of the nonlinear optical properties of a new class of compounds which differ from traditional second-order molecules in the sense that a commonly used electron donor chromophore is replaced by a thiophene ring.The molecular second-order nonlinear optical coefficients, β, is determined by the electric field-induced second-harmonic generation technique, for 2-nitro-1-(2-thienyl)ethene and 4-nitro-1-(2-thienyl)-1,3-butadiene are, respectively, 1 and 3 times that of para-nitroaniline.Ab initio time-dependent coupled perturbed Hartree-Fock results are in agreement with the experimental findings.A Mulliken population analysis indicates that the sulfur atom in the thiophene ring acts as an electron donor.Both the experimental and the theoretical results confirm that a thiophene ring acts as an efficient donor, giving rise to highly efficient second-order nonlinear optical properties.We also show that with this type of chromophore one can use a thiophene oligomer, in place of a thiophene monomer, to amplify the nonlinearity.

Full text of DOI:10.1063/1.465398

Nonlinear optical properties of novel thiophene derivatives: Experimental and ab
initio timedependent coupled perturbed Hartree–Fock studies
Shashi P. Karna, Yue Zhang, Marek Samoc, P. N. Prasad, Bruce A. Reinhardt, and Ann G. Dillard
Citation: The Journal of Chemical Physics 99, 9984 (1993); doi: 10.1063/1.465398
View online: http://dx.doi.org/10.1063/1.465398
View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/99/12?ver=pdfcov
Published by the AIP Publishing
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This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01

This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP:
130.113.111.210 On: Fri, 19 Dec 2014 12:42:01