Effect of inclusion of electron correlation in MM3 studies of cyclic conjugated compounds
dc.contributor.author | Tai, Julia C. | en_US |
dc.contributor.author | Allinger, Norman L. | en_US |
dc.date.accessioned | 2006-04-28T16:50:30Z | |
dc.date.available | 2006-04-28T16:50:30Z | |
dc.date.issued | 1998-04-15 | en_US |
dc.identifier.citation | Tai, Julia C.; Allinger, Norman L. (1998)."Effect of inclusion of electron correlation in MM3 studies of cyclic conjugated compounds." Journal of Computational Chemistry 19(5): 475-487. <http://hdl.handle.net/2027.42/38290> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/38290 | |
dc.description.abstract | Electron correlation at the MØller–Plesset second-order level was incorporated into the Π-system portion of MM3 calculations for several conformers of [10]annulene, [18]annulene, bicyclo[5.3.1]undecapentaene, and bicyclo[4.4.1]undecapentaene. The conformers with “localized” C(SINGLE BOND)C Π bonds (strongly alternating bond lengths) were found to be of lower energy than their counterparts with “delocalized” C(SINGLE BOND)C Π bonds (similar bond lengths) before correlation energy was included. Correlation always lowered the energies of the delocalized conformation more than it did that of the localized conformation, such that often the latter was found to be more stable after correlation energy was included in the calculation. When a delocalized structure was not at a stationary point on the MM3 energy surface, such comparison could not be made. An example is the porphin molecule. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 475–487, 1998 | en_US |
dc.format.extent | 401529 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | John Wiley & Sons, Inc. | en_US |
dc.subject.other | Chemistry | en_US |
dc.subject.other | Theoretical, Physical and Computational Chemistry | en_US |
dc.title | Effect of inclusion of electron correlation in MM3 studies of cyclic conjugated compounds | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Natural Sciences, University of Michigan–Dearborn, Dearborn, Michigan 48128-1491 | en_US |
dc.contributor.affiliationother | Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556 ; Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/38290/1/1_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<475::AID-JCC1>3.0.CO;2-J | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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