Rotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentals

Title:
Rotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentals
Authors:
Craig, Norman C.; Hanson, Keith A.; Pierce, Richard W.; Saylor, Scott D.; Sams, Robert L.
Abstract:
Samples of trans,trans and cis,cis forms of butadiene-1,4-d2 have been synthesized and found to contain useful amounts of the cis,trans species as a contaminant. Assignments of fundamental frequencies for the three isotopomers of butadiene-1,4-d2 have been extended and improved from investigations of their Raman spectra as well as their infrared (IR) spectra. High-resolution IR spectra have been recorded for the three isotopomers, and a rotational analysis has been completed for strong bands of each species. Ground state and some upper state rotational constants have been fit. Corresponding ground state moments of inertia compare favorably with equilibrium moments of inertia obtained from B3LYP/6-311++G** theory. Two 13C isotopomers are being prepared, and an improved structural analysis of butadiene will soon be available to assess how π-electron delocalization affects its structure.
Citation:
Craig, Norman C., Keith A. Hanson, Richard W. Pierce, Scott D. Saylor, and Robert L. Sams. 2004. "Rotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentals." Journal of Molecular Spectroscopy 228(2): 401-413.
Publisher:
Elsevier
DATE ISSUED:
2004
Department:
Chemistry
Type:
Article
PUBLISHED VERSION:
10.1016/j.jms.2004.07.001
Notes:
Special issue dedicated to Dr. John T. Hougen on the occasion of his 68th birthday.
PERMANENT LINK:
http://hdl.handle.net/11282/334080

Full metadata record

DC FieldValue Language
dc.contributor.authorCraig, Norman C.en
dc.contributor.authorHanson, Keith A.en
dc.contributor.authorPierce, Richard W.en
dc.contributor.authorSaylor, Scott D.en
dc.contributor.authorSams, Robert L.en
dc.date.accessioned2014-11-10T14:13:33Z-
dc.date.available2014-11-10T14:13:33Z-
dc.date.issued2004en
dc.identifier.citationCraig, Norman C., Keith A. Hanson, Richard W. Pierce, Scott D. Saylor, and Robert L. Sams. 2004. "Rotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentals." Journal of Molecular Spectroscopy 228(2): 401-413.en
dc.identifier.issn0022-2852en
dc.identifier.urihttp://hdl.handle.net/11282/334080-
dc.description.abstractSamples of trans,trans and cis,cis forms of butadiene-1,4-d2 have been synthesized and found to contain useful amounts of the cis,trans species as a contaminant. Assignments of fundamental frequencies for the three isotopomers of butadiene-1,4-d2 have been extended and improved from investigations of their Raman spectra as well as their infrared (IR) spectra. High-resolution IR spectra have been recorded for the three isotopomers, and a rotational analysis has been completed for strong bands of each species. Ground state and some upper state rotational constants have been fit. Corresponding ground state moments of inertia compare favorably with equilibrium moments of inertia obtained from B3LYP/6-311++G** theory. Two 13C isotopomers are being prepared, and an improved structural analysis of butadiene will soon be available to assess how π-electron delocalization affects its structure.en
dc.language.isoen_USen
dc.publisherElsevieren
dc.identifier.doi10.1016/j.jms.2004.07.001en
dc.subject.departmentChemistryen
dc.titleRotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentalsen
dc.typeArticleen
dc.description.notesSpecial issue dedicated to Dr. John T. Hougen on the occasion of his 68th birthday.en
dc.identifier.journalJournal of Molecular Spectroscopyen
dc.subject.keywordRamanen
dc.subject.keywordHigh-resolution infrareden
dc.subject.keywordVibrational fundamentalsen
dc.subject.keywordRotational constantsen
dc.subject.keywordButadiene-1,4-d2en
dc.identifier.volume228en
dc.identifier.issue2en
dc.identifier.startpage401en
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