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Dipole derivatives and infrared intensities of the ester group. An ab initio and force field study of methyl acetate

dc.contributor.authorDybal, J.en_US
dc.contributor.authorKrimm, Samuelen_US
dc.date.accessioned2006-04-07T20:09:51Z
dc.date.available2006-04-07T20:09:51Z
dc.date.issued1988-10-31en_US
dc.identifier.citationDybal, J., Krimm, S. (1988/10/31)."Dipole derivatives and infrared intensities of the ester group. An ab initio and force field study of methyl acetate." Journal of Molecular Structure 189(3-4): 383-392. <http://hdl.handle.net/2027.42/27093>en_US
dc.identifier.urihttp://www.sciencedirect.com/science/article/B6TGS-44F77FJ-59/2/4e527e9a17b64aaee2d630e88a9fa628en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/27093
dc.description.abstractDipole derivatives have been obtained (using both 3-21G and 6-31G basis sets) for methyl acetate. Using a force field refined from experimental data on methyl acetate and its deuterated derivatives, infrared intensities have been calculated. The good frequency and intensity agreement indicate that these force constants and dipole derivatives can serve as satisfactory transferable parameters for the ester group.en_US
dc.format.extent589050 bytes
dc.format.extent3118 bytes
dc.format.mimetypeapplication/pdf
dc.format.mimetypetext/plain
dc.language.isoen_US
dc.publisherElsevieren_US
dc.titleDipole derivatives and infrared intensities of the ester group. An ab initio and force field study of methyl acetateen_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.affiliationumBiophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109 U.S.A.en_US
dc.contributor.affiliationumBiophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109 U.S.A.en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/27093/1/0000084.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1016/S0022-2860(98)80138-5en_US
dc.identifier.sourceJournal of Molecular Structureen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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