px---px Bonding in silicon compounds. Ehmo and cndo calculations
dc.contributor.author | Curtis, M. David | en_US |
dc.date.accessioned | 2006-04-17T16:35:22Z | |
dc.date.available | 2006-04-17T16:35:22Z | |
dc.date.issued | 1973-10-16 | en_US |
dc.identifier.citation | Curtis, M. David (1973/10/16)."px---px Bonding in silicon compounds. Ehmo and cndo calculations." Journal of Organometallic Chemistry 60(1): 63-75. <http://hdl.handle.net/2027.42/33802> | en_US |
dc.identifier.uri | http://www.sciencedirect.com/science/article/B6TGW-42SS0CD-BB/2/f69bcbd813fb2ba0f2c7abc4b1b3fb33 | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/33802 | |
dc.description.abstract | Extended Huckel (EHMO) calculations on the molecule H2CSiH2 (silaethylene) and H2SiSiH2 (disilaethylene) have been performed and the results subjected to a Mulliken population analysis to elucidate the factors responsible for the instability of such molecules. These calculations indicate that the C=Si [pi]-bond is exceedingly polar, and that energy mismatching of carbon and silicon p-orbitals is in large part reponsible for the weakness of the [pi]-bond. The relatively high overlap population of the Si=Si [pi]-bond suggests that compounds containing such bonds might be amenable to isolation. These conclusions were reinforced by calculating barriers to rotation about the [pi]-bond via EHMO and CNDO methods; the barrier increases in the order C=Si2H4 and Si2H4 in which the triplet state of the 90[deg]-twisted molecule has lowest energy, the singlet state of twisted H2CSiH2 is lowest and corresponds to the configuration, H2C----Si+H2. Although Si d-orbitals strengthen [pi]-bonds by the formation of p-d hybrids, inclusion of d-orbitals in the basis set decreases the rotational barrier by providing greatly increased bonding capabilities in the excited states. | en_US |
dc.format.extent | 808935 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 | px---px Bonding in silicon compounds. Ehmo and cndo calculations | 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.hlbsecondlevel | Biological Chemistry | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.subject.hlbtoplevel | Health Sciences | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48104 U.S.A. | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/33802/1/0000057.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1016/S0022-328X(00)85437-6 | en_US |
dc.identifier.source | Journal of Organometallic Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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