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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/12914

Title: Frequency-dependent hyperpolarizability of benzene derivatives: Ab-initio calculations
Authors: MAKWANI, D
VIJAYA, R
Keywords: nonlinear-optical properties
quantum-chemical calculations
conjugated organic-molecules
stilbene derivatives
aromatic-compounds
polarizabilities
assemblies
Issue Date: 2007
Publisher: WORLD SCIENTIFIC PUBL CO PTE LTD
Citation: JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS, 16(3), 367-380
Abstract: Structure - property relationship and dispersion effects for disubstituted benzene molecules have been investigated. Ab-initio calculations of the first hyperpolarizabilities ( beta) of donor - acceptor benzene derivatives show that the magnitude of beta depends upon the availability of the lone pair of electrons on the nitrogen atom to conjugate with the benzene ring. The HOMO - LUMO energy gap and beta have an inverse relationship. From the dispersion studies, it is observed that the first resonance peak shifts towards lower frequencies as the donor/acceptor capacity increases.
URI: http://dx.doi.org/10.1142/S021886350700372X
http://dspace.library.iitb.ac.in/xmlui/handle/10054/12914
http://hdl.handle.net/10054/12914
ISSN: 0218-8635
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