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Molecular structure of n-butane: calculation of vibrational shrinkages and an electron diffraction re-investigation
dc.contributor.authorBradford, W. F.en_US
dc.contributor.authorFitzwater, Susanen_US
dc.contributor.authorBartell, Lawrence S.en_US
dc.date.accessioned2006-04-07T17:11:28Z
dc.date.available2006-04-07T17:11:28Z
dc.date.issued1977-05en_US
dc.identifier.citationBradford, W. F., Fitzwater, Susan, Bartell, L. S. (1977/05)."Molecular structure of n-butane: calculation of vibrational shrinkages and an electron diffraction re-investigation." Journal of Molecular Structure 38(): 185-194. <http://hdl.handle.net/2027.42/22926>en_US
dc.identifier.urihttp://www.sciencedirect.com/science/article/B6TGS-44BMTJG-5F/2/aa6368938179993429d178d857dd74a2en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/22926
dc.description.abstractA normal coordinate analysis was carried out based on the force field of Schachtschneider and Snyder in order to calculate all amplitudes of vibration and shrinkage corrections for n-butane. The results are tabulated to aid diffraction analyses of related substances. A vapor-phase electron diffraction reinvestigation of n-butane led to experimental measurements of the principal amplitudes of vibration and to the following molecular parameters (+/- 3[sigma] ): rg(C-C) = 1.531(2)A, rg(C-H)= 1.117(5)A, [angle]CCC (trans. gauche average) = 113.8(4)[deg], [angle]CCH (ave) = 111.0(5)[deg] , gauche CCCC dihedral angle 65(6)[deg], % trans CONFORMER = 54 +/- 9%, and [Delta]G[deg] (gauche-- trans) = 497 +/- 220 cal mol-1.en_US
dc.format.extent622074 bytes
dc.format.extent3118 bytes
dc.format.mimetypeapplication/pdf
dc.format.mimetypetext/plain
dc.language.isoen_US
dc.publisherElsevieren_US
dc.titleMolecular structure of n-butane: calculation of vibrational shrinkages and an electron diffraction re-investigationen_US
dc.typeArticleen_US
dc.rights.robotsIndexNoFollowen_US
dc.subject.hlbsecondlevelMaterials Science and Engineeringen_US
dc.subject.hlbsecondlevelChemistryen_US
dc.subject.hlbsecondlevelChemical Engineeringen_US
dc.subject.hlbtoplevelScienceen_US
dc.subject.hlbtoplevelEngineeringen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 U.S.A.en_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 U.S.A.en_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 U.S.A.en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/22926/1/0000492.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1016/0022-2860(77)87091-9en_US
dc.identifier.sourceJournal of Molecular Structureen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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