Ab initio SCF calculations of 3P Mg and Be atom activation of methane

M. A. Lefcourt, C. L. Merritt, M. R. Peterson, I. G. Csizmadia

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Abstract

In studying the insertion of metal atoms into CH bonds, ab initio molecular orbital calculations were used to obtain the energies and geometries of the reaction products methylmagnesium hydride (CH3MgH) and methylberyllium hydride (CH3BeH). The two species were successfully geometry-optimized in their respective ground states and in their lowest-lying excited triplet states: 7a113e1 for the Mg-system (3-21G) and 5a112e1 for the Be-species (3-21G, 6-31G*). In both systems it was revealed that the excited states behaved like two weakly interacting species, the metal hydride and methyl radical moieties. This was in contrast to the ground state molecules which exhibited much shorter metal-carbon bonds. Investigations of possible reaction pathways involving different approaches of the 3P Mg and Be atoms with respect to a methane molecule were carried out. No transition states or meta-stable species were found for any one of four specific approaches examined at the 3-21G level of sophistication but energy minima were obtained for each geometry in the context of restricted symmetry.

Original languageEnglish
Pages (from-to)315-324
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume181
Issue number3-4
DOIs
Publication statusPublished - Dec 15 1988

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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