Vibrational spectroscopy of 3,4-difluorocyclobutenes: cis-d0, trans-d0 and trans-d4 species

Title:
Vibrational spectroscopy of 3,4-difluorocyclobutenes: cis-d0, trans-d0 and trans-d4 species
Authors:
Craig, Norman C.; Brickey, Thomas W.; Lingenfelter, Peter T.; Osmani, A. Sonan; Rathore, Osman; Pearson, Ann
Abstract:
Infrared and Raman spectra were recorded for cis-3,4-difluorocyclobutene (cDFCB) and trans-3,4-difluorocyclobutene-d4. Unscaled density functional theory (DFT) calculations of frequencies and intensities at the B3LYP/6-311++G(d,p) level supported the complete assignment of the vibrational fundamentals. The previous assignment of fundamentals of trans-3,4-difluorocyclobutene was revised. An unusual blue shift occurs for the methylenic CH-stretching frequencies of cis-3,4-difluorocyclobutene in going from the gas phase to the liquid phase. This hydrogen bond effect is related to similar observations recently reported and interpreted. The blue shift does not occur for the vinylic CH bonds of the cis isomer and does not occur for either type of CH bond in the trans isomer.
Citation:
Craig, N.C., T.W. Brickey, P.T. Lingenfelter, A.S. Osmani, M.O. Rathore, and A. Pearson. 2005. "Vibrational spectroscopy of 3,4-difluorocyclobutenes: cis-d0, trans-d0 and trans-d4 species." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 61(7): 1571-1583.
Publisher:
Elsevier BV
DATE ISSUED:
2005
Department:
Chemistry
Type:
Article
PUBLISHED VERSION:
10.1016/j.saa.2004.11.062
PERMANENT LINK:
http://hdl.handle.net/11282/334131

Full metadata record

DC FieldValue Language
dc.contributor.authorCraig, Norman C.en
dc.contributor.authorBrickey, Thomas W.en
dc.contributor.authorLingenfelter, Peter T.en
dc.contributor.authorOsmani, A. Sonanen
dc.contributor.authorRathore, Osmanen
dc.contributor.authorPearson, Annen
dc.date.accessioned2014-11-10T14:14:21Z-
dc.date.available2014-11-10T14:14:21Z-
dc.date.issued2005en
dc.identifier.citationCraig, N.C., T.W. Brickey, P.T. Lingenfelter, A.S. Osmani, M.O. Rathore, and A. Pearson. 2005. "Vibrational spectroscopy of 3,4-difluorocyclobutenes: cis-d0, trans-d0 and trans-d4 species." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 61(7): 1571-1583.en
dc.identifier.issn1386-1425en
dc.identifier.urihttp://hdl.handle.net/11282/334131-
dc.description.abstractInfrared and Raman spectra were recorded for cis-3,4-difluorocyclobutene (cDFCB) and trans-3,4-difluorocyclobutene-d4. Unscaled density functional theory (DFT) calculations of frequencies and intensities at the B3LYP/6-311++G(d,p) level supported the complete assignment of the vibrational fundamentals. The previous assignment of fundamentals of trans-3,4-difluorocyclobutene was revised. An unusual blue shift occurs for the methylenic CH-stretching frequencies of cis-3,4-difluorocyclobutene in going from the gas phase to the liquid phase. This hydrogen bond effect is related to similar observations recently reported and interpreted. The blue shift does not occur for the vinylic CH bonds of the cis isomer and does not occur for either type of CH bond in the trans isomer.en
dc.language.isoen_USen
dc.publisherElsevier BVen
dc.identifier.doi10.1016/j.saa.2004.11.062en
dc.subject.departmentChemistryen
dc.titleVibrational spectroscopy of 3,4-difluorocyclobutenes: cis-d0, trans-d0 and trans-d4 speciesen
dc.typeArticleen
dc.identifier.journalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopyen
dc.subject.keywordInfrared spectraen
dc.subject.keywordRaman spectraen
dc.subject.keywordDFT predictions of frequencies and intensitiesen
dc.subject.keywordVibrational fundamentalsen
dc.subject.keywordBlue-shifted CH-stretching frequenciesen
dc.subject.keywordFluorocarbonsen
dc.identifier.volume61en
dc.identifier.issue7en
dc.identifier.startpage1571en
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