A preliminary investigation on the thermodynamic stability of triplet carbenoid isomers of silaethylene

O. P. Strausz, R. K. Gosavi, G. Theodorakopoulos, I. G. Csizmadia

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Abstract

Ab initio SCF MO calculations on the lowest triplet states of carbenoid isomers of silaethylene were carried out with an STO-4G basis set using Pople and Nesbet's unrestricted Hartree-Fock method. All geometrical parameters were optimized. The results predict that both methylsilylene (H3 CS̈iH) and silylcarbene (HC̈SiH3) are thermodynamically more stable than silaethylene (H2 CSiH2) in their lowest triplet state. Silylcarbene has the lowest triplet state energy.

Original languageEnglish
Pages (from-to)43-46
Number of pages4
JournalChemical Physics Letters
Volume58
Issue number1
DOIs
Publication statusPublished - Sep 1 1978

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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