Linked Life Data

19234728

Source:http://linkedlifedata.com/resource/pubmed/id/19234728

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
9
pubmed:dateCreated
2009-7-20
pubmed:abstractText
The solvent-induced changes in the optical and spectroscopic properties of 1,2-benzenedicarboxylic anhydride are studied using time dependent Hartree-Fock and density functional theory calculations within the framework of two reaction field procedures. To investigate the influence of the cavity shape, the Onsager reaction field is compared with the polarized continuum model (PCM). It is observed that solvent polarity has noticeable effects on the vibrational properties as well as the linear and nonlinear optical characteristics of the molecule. Furthermore, the Onsager and PCM procedures may lead to contradicted harmonic vibrational frequencies; in the case of the studied molecule the Onsager model predicts the blue-shifted CH stretching band while PCM leads to red-shifted CH stretching mode.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
0948-5023
pubmed:author
pubmed:issnType
Electronic
pubmed:volume
15
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1119-24
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Optical and vibrational properties of 1,2-benzenedicarboxylic anhydride.
pubmed:affiliation
School of Chemistry, Monash University, Victoria, 3800, Australia. fsafinejad@gmail.com
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't