A Reevaluation Of The Assignment Of The Vibrational Fundamentals And The Rotational Analysis Of Bands In The High-resolution Infrared Spectra Of Trans- And Cis-1,3,5-hexatriene

Title:
A Reevaluation Of The Assignment Of The Vibrational Fundamentals And The Rotational Analysis Of Bands In The High-resolution Infrared Spectra Of Trans- And Cis-1,3,5-hexatriene
Authors:
Craig, Norman C.; Leyden, Matthew C.; Moore, Michael C.; Patchen, Amie K.; van den Heuvel, Titus; Blake, Thomas A.; Masiello, Tony; Sams, Robert L.
Abstract:
Assignments of the vibrational fundamentals of cis- and trans-1,3,5-hexatriene are reevaluated with new infrared and Raman spectra and with quantum chemical predictions of intensities and anharmonic frequencies. The rotational structure is analyzed in the high-resolution (0.0013-0.0018 cm(-1)) infrared spectra of three C-type bands of the trans isomer and two C-type bands of the cis isomer. The bands for the trans isomer are at 1010.96 cm(-1) (v(14)), 900.908 cm(-1) (v(16)), and 683.46 cm(-1) (v(17)). Ground state (GS) rotational constants have been fitted to the combined ground state combination differences (GSCDs) for the three bands of the trans isomer. The bands for the cis isomer are at 907.70 cm(-1) (v(33)) and 587.89 cm(-1) (v(35)). GS rotational constants have been fitted to the combined GSCDs for the two bands of the cis isomer and compared with those obtained from microwave spectroscopy. Small inertial defects in the GSs confirm that both molecules are planar. Upper state rotational constants were fitted for all five bands.
Citation:
Craig, Norman C., Matthew C. Leyden, Michael C. Moore, Amie K. Patchen, et al. 2010. "A Reevaluation Of The Assignment Of The Vibrational Fundamentals And The Rotational Analysis Of Bands In The High-resolution Infrared Spectra Of Trans- And Cis-1,3,5-hexatriene." Journal Of Molecular Spectroscopy 262(1): 49-60.
Publisher:
Academic Press/Elsevier Science
DATE ISSUED:
2010-07
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1016/j.jms.2010.05.002
Additional Links:
http://journals.ohiolink.edu/ejc/article.cgi?issn=00222852&issue=v262i0001&article=49_arotaoisotac
PERMANENT LINK:
http://hdl.handle.net/11282/309989

Full metadata record

DC FieldValue Language
dc.contributor.authorCraig, Norman C.en_US
dc.contributor.authorLeyden, Matthew C.en_US
dc.contributor.authorMoore, Michael C.en_US
dc.contributor.authorPatchen, Amie K.en_US
dc.contributor.authorvan den Heuvel, Titusen_US
dc.contributor.authorBlake, Thomas A.en_US
dc.contributor.authorMasiello, Tonyen_US
dc.contributor.authorSams, Robert L.en_US
dc.date.accessioned2013-12-23T16:22:44Zen
dc.date.available2013-12-23T16:22:44Zen
dc.date.issued2010-07en
dc.identifier.citationCraig, Norman C., Matthew C. Leyden, Michael C. Moore, Amie K. Patchen, et al. 2010. "A Reevaluation Of The Assignment Of The Vibrational Fundamentals And The Rotational Analysis Of Bands In The High-resolution Infrared Spectra Of Trans- And Cis-1,3,5-hexatriene." Journal Of Molecular Spectroscopy 262(1): 49-60.en_US
dc.identifier.issn0022-2852en_US
dc.identifier.urihttp://hdl.handle.net/11282/309989en
dc.description.abstractAssignments of the vibrational fundamentals of cis- and trans-1,3,5-hexatriene are reevaluated with new infrared and Raman spectra and with quantum chemical predictions of intensities and anharmonic frequencies. The rotational structure is analyzed in the high-resolution (0.0013-0.0018 cm(-1)) infrared spectra of three C-type bands of the trans isomer and two C-type bands of the cis isomer. The bands for the trans isomer are at 1010.96 cm(-1) (v(14)), 900.908 cm(-1) (v(16)), and 683.46 cm(-1) (v(17)). Ground state (GS) rotational constants have been fitted to the combined ground state combination differences (GSCDs) for the three bands of the trans isomer. The bands for the cis isomer are at 907.70 cm(-1) (v(33)) and 587.89 cm(-1) (v(35)). GS rotational constants have been fitted to the combined GSCDs for the two bands of the cis isomer and compared with those obtained from microwave spectroscopy. Small inertial defects in the GSs confirm that both molecules are planar. Upper state rotational constants were fitted for all five bands.en_US
dc.language.isoen_USen_US
dc.publisherAcademic Press/Elsevier Scienceen_US
dc.identifier.doi10.1016/j.jms.2010.05.002en
dc.relation.urlhttp://journals.ohiolink.edu/ejc/article.cgi?issn=00222852&issue=v262i0001&article=49_arotaoisotacen_GB
dc.subject.departmentChemistryen_US
dc.titleA Reevaluation Of The Assignment Of The Vibrational Fundamentals And The Rotational Analysis Of Bands In The High-resolution Infrared Spectra Of Trans- And Cis-1,3,5-hexatrieneen_US
dc.typearticleen_US
dc.identifier.journalJournal Of Molecular Spectroscopyen_US
dc.subject.keywordDerivativesen_US
dc.subject.keywordcis- and trans-1,3,5-Hexatrieneen_US
dc.subject.keywordQuantum chemical predictions of intensities and anharmonic frequencies for vibrational transitionsen_US
dc.subject.keywordAssignments of vibrational fundamentalsen_US
dc.subject.keywordHigh-resolution infrared spectraen_US
dc.subject.keywordAnalysis of rotational structureen_US
dc.subject.keywordRotational constantsen_US
dc.identifier.volume262en_US
dc.identifier.issue1en_US
dc.identifier.startpage49en_US
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