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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry