Dipole derivatives and infrared intensities of the ester group. An ab initio and force field study of methyl acetate
dc.contributor.author | Dybal, J. | en_US |
dc.contributor.author | Krimm, Samuel | en_US |
dc.date.accessioned | 2006-04-07T20:09:51Z | |
dc.date.available | 2006-04-07T20:09:51Z | |
dc.date.issued | 1988-10-31 | en_US |
dc.identifier.citation | Dybal, 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.uri | http://www.sciencedirect.com/science/article/B6TGS-44F77FJ-59/2/4e527e9a17b64aaee2d630e88a9fa628 | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/27093 | |
dc.description.abstract | Dipole 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.extent | 589050 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 | Dipole derivatives and infrared intensities of the ester group. An ab initio and force field study of methyl acetate | 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 | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109 U.S.A. | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109 U.S.A. | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/27093/1/0000084.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1016/S0022-2860(98)80138-5 | en_US |
dc.identifier.source | Journal of Molecular Structure | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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