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An Investigation of the Interrelationships Between Linear and Nonlinear Polarizabilities and Bond-Length Alternation in Conjugated Organic Molecules
Christopher B. Gorman and Seth R. Marder
Proceedings of the National Academy of Sciences of the United States of America
Vol. 90, No. 23 (Dec. 1, 1993), pp. 11297-11301
Published by: National Academy of Sciences
Stable URL: http://www.jstor.org/stable/2363696
Page Count: 5
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A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (μ), polarizability (α), and hyperpolariz-abilities (β, γ) 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, μ, α, β, and γ for linear conjugated molecules is illustrated, and those molecules with maximized α, β, and γ are described.
Proceedings of the National Academy of Sciences of the United States of America © 1993 National Academy of Sciences