Molecular polarizability and first hyperpolarizability of octupolar molecules: Donor-substituted triphenylmethane dyes

Yun Kyoung Lee, Seung-Joon Jeon, Minhaeng Cho

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Molecular polarizabilities and hyperpolarizabilities of a series of octupolar molecules that are donor-substituted triphenylmethane dyes are calculated. The four-state model of an octupolar molecule is used to describe the nonlinear optical properties of this type of molecules. As the charge- transfer character of the ground state is increased by using a strong donor, both the molecular polarizability and first hyperpolarizability increase monotonically. These patterns are in strong contrast with those exhibited by the linear push-pull polyene. On the basis of these results, it is suggested that a common strategy to maximize the molecular polarizability can also be used to optimize the first hyperpolarizability in the case of octupolar molecules such as triphenylmethane dyes.

Original languageEnglish
Pages (from-to)10921-10927
Number of pages7
JournalJournal of the American Chemical Society
Issue number42
Publication statusPublished - 1998 Oct 28


ASJC Scopus subject areas

  • Chemistry(all)

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