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dc.contributor.authorFristrup, P.
dc.contributor.authorLassen, P.
dc.contributor.authorJohannessen, C.
dc.contributor.authorTanner, D.
dc.contributor.authorNorrby, P.
dc.contributor.authorLars, H.
dc.contributor.authorJalkanen, Karl
dc.date.accessioned2017-01-30T11:55:32Z
dc.date.available2017-01-30T11:55:32Z
dc.date.created2008-11-12T23:25:07Z
dc.date.issued2006
dc.identifier.citationFristrup, Peter and Lassen, Peter R. and Johannessen, Christian and Tanner, David and Norrby, Per-Ola and Hemmingsen, Lars and Jalkanen, K. J.. 2006. Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach. Journal of Physical Chemistry A 110: 9123-9129.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/16397
dc.identifier.doi10.1021/jp060154m
dc.description.abstract

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.

dc.publisherAmerican Chemical Society
dc.relationhttp://pubs.acs.org/doi/abs/10.1021/jp060154m
dc.titleDirect Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach
dc.typeJournal Article
dcterms.dateSubmitted2006-11-13
dcterms.source.volume110
dcterms.source.startPage9123
dcterms.source.endPage9129
dcterms.source.titleJournal of Physical Chemistry A
curtin.digitool.pid19675
curtin.note

Open access to this article available via the website of the American Chemical Society. http://acswebcontent.acs.org/home.html

curtin.note

The website for the Journal of Physical Chemistry A.is available at:

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http://pubs.acs.org/journals/jpcafh/

curtin.pubStatusPublished
curtin.refereedTRUE
curtin.identifierEPR-915
curtin.identifier.scriptidPUB-ESC-NRI-NM-33354
curtin.accessStatusFulltext not available
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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