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Prediction of nonlinear optical responses of organic compounds
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2001 (English)In: Journal of Chemical Information and Modeling, Vol. 41, no 3, 811-4 p.Article in journal (Refereed) Published
Abstract [en]

The nonlinear optical quantities, second and third harmonics ( and ), were predicted using a quantitative structure-property relationship (QSPR) approach. Molecular orbital ab initio calculations were applied to generate easily accessible variables to be used in the partial least-squares analysis. Simplified equations are presented that could be used to predict the experimental and responses, prior to further investigations of potentially interesting molecules for use in optical materials.

Place, publisher, year, edition, pages
2001. Vol. 41, no 3, 811-4 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-9072DOI: 10.1021/ci000402qOAI: oai:DiVA.org:umu-9072DiVA: diva2:148743
Available from: 2008-02-28 Created: 2008-02-28 Last updated: 2013-03-14Bibliographically approved

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CiteExportLink to record
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