Large molecular hyperpolarizabilities. Quantitative analysis of aromaticity and auxiliary donor-acceptor effects

Israel D L Albert, Tobin J Marks, Mark A Ratner

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344 Citations (Scopus)

Abstract

The linear and nonlinear optical properties of donor-acceptor π-electron chromophores having conjugated bridges varying in aromaticity and electron excessivity are investigated using the INDO/1 semiempirical Hamiltonian. NLO response properties of such chromophores are more sensitive to the electron excessivity of the bridges than to bridge aromaticity. Electron-excessive/deficient heterocyclic bridges have lesser/greater tendency to deplete the electron density from the donor/acceptor groups and thus increase their donor/acceptor ability. Thus, electron-excessive heterocyclic bridges act as auxiliary donors while electron-deficient heterocyclic bridges act as auxiliary acceptors, significantly enhancing NLO response. Interposing charged five-membered auxiliary donor and acceptor fragments between strong donor or acceptor groups results in large computed second-order NLO response.

Original languageEnglish
Pages (from-to)6575-6582
Number of pages8
JournalJournal of the American Chemical Society
Volume119
Issue number28
DOIs
Publication statusPublished - Jul 16 1997

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Electrons
Chemical analysis
Chromophores
Hamiltonians
Carrier concentration
Optical properties

ASJC Scopus subject areas

  • Chemistry(all)

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Large molecular hyperpolarizabilities. Quantitative analysis of aromaticity and auxiliary donor-acceptor effects. / Albert, Israel D L; Marks, Tobin J; Ratner, Mark A.

In: Journal of the American Chemical Society, Vol. 119, No. 28, 16.07.1997, p. 6575-6582.

Research output: Contribution to journalArticle

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