Linked Life Data

16043043

Source:http://linkedlifedata.com/resource/pubmed/id/16043043

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11-12
pubmed:dateCreated
2005-7-26
pubmed:abstractText
The FT-IR and FT-Raman spectra of 4-hydroxy-3-methylacetophenone (HMA) and 4-hydroxy-3-methoxyacetophenone (HMOA) have been recorded. The total energy calculations of HMA and HMOA were tried for various possible conformers. The spectra were interpreted with the aid of normal coordinate analysis based on density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** methods and basis sets combinations for the most optimized geometries. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. On the basis of the comparison between calculated and experimental results, assignments of fundamental modes were examined.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
61
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2510-25
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
DFT studies, vibrational spectra and conformational stability of 4-hydroxy-3-methylacetophenone and 4-hydroxy-3-methoxyacetophenone.
pubmed:affiliation
Department of Physics, Nehru Memorial College, Puthanampatti, Tiruchirappalli 621007, India. vkrishna_kumar@yahoo.com
pubmed:publicationType
Journal Article