Linked Life Data

15950535

Source:http://linkedlifedata.com/resource/pubmed/id/15950535

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4-5
pubmed:dateCreated
2005-11-23
pubmed:abstractText
This work deals with the vibrational spectroscopy of succinimide and N-bromosuccinimide. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard B3LYP/6-31G(*) and B3LYP/6-311+G(**) methods and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Unambiguous vibrational assignment of all the fundamentals were made using the total energy distribution (TED).
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Dec
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
62
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
931-9
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide.
pubmed:affiliation
Department of Physics, Periyar University, Salem 636 011, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article