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
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Creator |
MAKWANI, D
VIJAYA, R |
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Subject |
nonlinear-optical properties
quantum-chemical calculations conjugated organic-molecules stilbene derivatives aromatic-compounds polarizabilities assemblies benzene derivatives first hyperpolarizability ab-initio dispersion effects |
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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.
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Publisher |
WORLD SCIENTIFIC PUBL CO PTE LTD
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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 |
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Type |
Article
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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 |
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Language |
en
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