Molecular structure of n-butane: calculation of vibrational shrinkages and an electron diffraction re-investigation
dc.contributor.author | Bradford, W. F. | en_US |
dc.contributor.author | Fitzwater, Susan | en_US |
dc.contributor.author | Bartell, Lawrence S. | en_US |
dc.date.accessioned | 2006-04-07T17:11:28Z | |
dc.date.available | 2006-04-07T17:11:28Z | |
dc.date.issued | 1977-05 | en_US |
dc.identifier.citation | Bradford, 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.uri | http://www.sciencedirect.com/science/article/B6TGS-44BMTJG-5F/2/aa6368938179993429d178d857dd74a2 | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/22926 | |
dc.description.abstract | A 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.extent | 622074 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | Elsevier | en_US |
dc.title | Molecular structure of n-butane: calculation of vibrational shrinkages and an electron diffraction re-investigation | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 U.S.A. | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 U.S.A. | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 U.S.A. | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/22926/1/0000492.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1016/0022-2860(77)87091-9 | en_US |
dc.identifier.source | Journal of Molecular Structure | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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