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Article: Valence-bond charge-transfer solvation model for nonlinear optical properties of organic molecules in polar solvents

TitleValence-bond charge-transfer solvation model for nonlinear optical properties of organic molecules in polar solvents
Authors
Issue Date1994
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
The Journal Of Chemical Physics, 1994, v. 101 n. 7, p. 5860-5864 How to Cite?
AbstractA simple model is developed for predicting solvation effects on the nonlinear optical properties of charge transfer organic materials such as 1,1 dicyano,6-(di-butyl amine) hexatriene. This model is based on the valence-bond charge-transfer (VB-CT) framework, using a continuum description of the solvent. The resulting VB-CT solvation model leads to analytic formulas for the absorption frequency (Eg), the polarizability (α), the hyperpolarizabilities (β,γ,δ), and the bond length alternation with only one solvent dependent parameter (ε, the dielectric constant of the solution). The theory involves just four solvent-independent parameters, V0, t, SF, and Q which are related to the band gap, bandwidth, geometry, and dipole moment of the CT molecule [plus a length (R DA) and force constant (k) derivable from standard force fields]. The results are in good agreement with experiment. © 1994 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/167525
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorChen, Gen_US
dc.contributor.authorLu, Den_US
dc.contributor.authorGoddard Iii, WAen_US
dc.date.accessioned2012-10-08T03:08:04Z-
dc.date.available2012-10-08T03:08:04Z-
dc.date.issued1994en_US
dc.identifier.citationThe Journal Of Chemical Physics, 1994, v. 101 n. 7, p. 5860-5864en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/10722/167525-
dc.description.abstractA simple model is developed for predicting solvation effects on the nonlinear optical properties of charge transfer organic materials such as 1,1 dicyano,6-(di-butyl amine) hexatriene. This model is based on the valence-bond charge-transfer (VB-CT) framework, using a continuum description of the solvent. The resulting VB-CT solvation model leads to analytic formulas for the absorption frequency (Eg), the polarizability (α), the hyperpolarizabilities (β,γ,δ), and the bond length alternation with only one solvent dependent parameter (ε, the dielectric constant of the solution). The theory involves just four solvent-independent parameters, V0, t, SF, and Q which are related to the band gap, bandwidth, geometry, and dipole moment of the CT molecule [plus a length (R DA) and force constant (k) derivable from standard force fields]. The results are in good agreement with experiment. © 1994 American Institute of Physics.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofThe Journal of Chemical Physicsen_US
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.rightsCopyright (1994) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (The Journal Of Chemical Physics, 1994, v. 101 n. 7, p. 5860-5864) and may be found at (http://jcp.aip.org/resource/1/jcpsa6/v101/i7/p5860_s1).-
dc.titleValence-bond charge-transfer solvation model for nonlinear optical properties of organic molecules in polar solventsen_US
dc.typeArticleen_US
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_versionen_US
dc.identifier.doi10.1063/1.467302-
dc.identifier.scopuseid_2-s2.0-0028531814en_US
dc.identifier.volume101en_US
dc.identifier.issue7en_US
dc.identifier.spage5860en_US
dc.identifier.epage5864en_US
dc.identifier.isiWOS:A1994PH98700044-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridChen, G=35253368600en_US
dc.identifier.scopusauthoridLu, D=7403079452en_US
dc.identifier.scopusauthoridGoddard III, WA=36042196400en_US

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