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TitlePredicting nonlinear optical properties in push-pull molecules based on methyl pyridinium donor and 3-cyano-5,5-dimethyl-2(5H)-furanylidene-propanedinitrile acceptor units using vibrational spectroscopy and density functional theory
Publication TypeJournal Article
Year of Publication2007
AuthorsMcGoverin, C.M., Walsh T.J., Gordon K.C., Kay A.J., and Woolhouse A.D.
JournalChemical Physics Letters
Volume443
Issue4-6
Pagination298 - 303
Date Published2007
ISSN00092614 (ISSN)
KeywordsCorrelation methods, Density functional theory, Electronic absorption, Hyperpolarisability, Methyl pyridinium donor, Nonlinear optical properties, Nonlinear optics, Optical properties, Parameter estimation, Raman scattering, Reflection, Vibrational spectroscopy
AbstractThe experimental Raman, electronic absorption and hyperpolarisability (β0) data are compared to the calculated parameters for three potential nonlinear optical materials based on methyl pyridinium donor and 3-cyano-5,5-dimethyl-2(5H)-furanylidene-propanedinitrile acceptor units linked by a π-chain of 3, 5 and 7 carbon atoms. Using a B3LYP functional with the 6-31G(d) basis set we obtain predictions of the β0 values within 20% of those observed in experiment. The inclusion of solvent in the calculations does not improve the prediction - indeed it becomes worse. This poorer performance is also reflected in the poorer correlation between calculated and experimental Raman spectra and electronic absorption spectra. © 2007 Elsevier B.V. All rights reserved.
URLhttp://www.scopus.com/inward/record.url?eid=2-s2.0-34547104611&partnerID=40&md5=6cc9036aff811f88577c38a21fa2a362
DOI10.1016/j.cplett.2007.06.068

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