Linked Life Data

16854024

Source:http://linkedlifedata.com/resource/pubmed/id/16854024

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
29
pubmed:dateCreated
2006-7-20
pubmed:abstractText
Three possible methyl-substituted phenyloxiranes have been synthesized in enantioenriched form (89-99% enantiomeric excess (ee)), and their vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra have been recorded. The experimental spectra are compared to theoretical spectra obtained from quantum mechanical calculations (density functional theory with the B3LYP hybrid exchange correlation functional with 6-31++G*, aug-cc-pVDZ, or aug-cc-pVTZ basis set) and related to the physical structure of the compounds. The absolute configuration could be established directly in each case by comparing experimental and theoretical spectra. In addition, we have been able to document the changes that occur both in structures and in the VA and VCD spectra due to substituent effects on the oxirane ring.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
27
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
9123-9
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Direct determination of absolute configuration of methyl-substituted phenyloxiranes: combined experimental and theoretical approach.
pubmed:affiliation
Center for Sustainable and Green Chemistry, Department of Chemistry, Technical University of Denmark, Building 201 Kemitorvet, DK-2800 Kgs. Lyngby, Denmark. pf@kemi.dtu.dk
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't