Russian Chemical Bulletin

, Volume 43, Issue 6, pp 941–943 | Cite as

Quantum-chemical calculations of the electronic structure and reactivity of silylenes

  • I. A. Abronin
  • N. A. Avdyukhina
  • V. N. Krutii
  • E. A. Chernyshev
Physical Chemistry
Received:

Abstract

The origin of the different reactivities of carbenes and silylenes has been discussed. Molecular orbital calculations have been carried out in order to estimate the effects of substituents on the singlet-triplet splittings ΔEST in these molecules. The data ofab initio calculations have been used to establish the linear correlation between ΔEST values for carbenes and silylenes. Both qualitative and quantitative appraisals of the applicability of the semiempirical MNDO method to calculations of ΔEST values for carbenes and silylenes have been derived. ΔEST values for a large number of substituted carbenes and silylenes have been computed by the PM3 method, one of the latest versions of the MNDO approach (Ref. 14).

Key words

substituted carbenes and silylenes electronic structure molecular orbital calculations 
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Copyright information

© Plenum Publishing Corporation 1995

Authors and Affiliations

  • I. A. Abronin
    • 1
  • N. A. Avdyukhina
    • 1
  • V. N. Krutii
    • 1
  • E. A. Chernyshev
    • 1
  1. 1.State Research Institute of Chemistry and Technology of Organoelement CompoundsMoscowRussian Federation

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