Molecular Orbital Calculations On Model Fe(co)2l(η4-enone) Complexes With L = Co, Ph3, And P(oh)3. Electronic And Steric Effects In Fe(co)2l(η4-benzylideneacetone)

dc.creatorCalhorda M.J.
dc.creatorVichi E.J.S.
dc.date1990
dc.date2015-06-30T14:01:25Z
dc.date2015-11-26T14:40:36Z
dc.date2015-06-30T14:01:25Z
dc.date2015-11-26T14:40:36Z
dc.date.accessioned2018-03-28T21:46:57Z
dc.date.available2018-03-28T21:46:57Z
dc.identifier
dc.identifierOrganometallics. , v. 9, n. 4, p. 1060 - 1067, 1990.
dc.identifier2767333
dc.identifier
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0040007073&partnerID=40&md5=ed894c854d217f55e77c4c63b976b0fb
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/98946
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/98946
dc.identifier2-s2.0-0040007073
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1250470
dc.descriptionThe bonding properties of the model complexes Fe(CO)2L(η4-butadiene) and Fe(CO)2L(η4-enone) with L = CO, PH3, and P(OH)3 were studied. The characteristics of the frontier orbitals of the Fe(CO)2L fragments determine their interaction with the butadiene and enone ligands completing the metal coordination sphere. The frontier orbitals of butadiene are stabilized when one CH2 is replaced by the more electronegative oxygen atom. The staggered conformation is preferred by the Fe(CO)3(η4-enone) complexes. The most stable of the three possible staggered conformations of Fe(CO)2L(η4-enone) is the one in which the phosphorus ligand is approximately trans to the central C-C bond of the enone. The strongest interaction between the enone and Fe(CO)2L is back-donation from the HOMO of the metal fragment to the empty π3 orbital of the enone, more electrons thus being donated than received by the metal. Electron density is mainly lost by the oxygen atom and gained by the terminal carbon atom (C4) of the enone. The results were used to interpret the isomer distribution in Fe(CO)2L(η4-enone) and the electronic effects in Fe(CO)2L(η4-benzylideneacetone) complexes where L is CO, phosphine, and phosphite. © 1990 American Chemical Society.
dc.description9
dc.description4
dc.description1060
dc.description1067
dc.languageen
dc.publisher
dc.relationOrganometallics
dc.rightsfechado
dc.sourceScopus
dc.titleMolecular Orbital Calculations On Model Fe(co)2l(η4-enone) Complexes With L = Co, Ph3, And P(oh)3. Electronic And Steric Effects In Fe(co)2l(η4-benzylideneacetone)
dc.typeArtículos de revistas


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