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Frequency-dependent hyperpolarizability of benzene derivatives: Ab-initio calculations

DSpace at IIT Bombay

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Title Frequency-dependent hyperpolarizability of benzene derivatives: Ab-initio calculations
 
Creator MAKWANI, D
VIJAYA, R
 
Subject nonlinear-optical properties
quantum-chemical calculations
conjugated organic-molecules
stilbene derivatives
aromatic-compounds
polarizabilities
assemblies
benzene derivatives
first hyperpolarizability
ab-initio
dispersion effects
 
Description 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.
 
Publisher WORLD SCIENTIFIC PUBL CO PTE LTD
 
Date 2011-09-02T00:45:19Z
2011-12-26T12:59:52Z
2011-12-27T05:52:54Z
2011-09-02T00:45:19Z
2011-12-26T12:59:52Z
2011-12-27T05:52:54Z
2007
 
Type Article
 
Identifier JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS, 16(3), 367-380
0218-8635
http://dx.doi.org/10.1142/S021886350700372X
http://dspace.library.iitb.ac.in/xmlui/handle/10054/12914
http://hdl.handle.net/10054/12914
 
Language en