PMID: 11607441Dec 1, 1993Paper

An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules

Proceedings of the National Academy of Sciences of the United States of America
C B Gorman, S R Marder

Abstract

A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described.

Citations

Feb 18, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Krishna KumarR Mohan Kumar
Sep 6, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Renate DworczakKlaus Zangger
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