✦ LIBER ✦

Lowest triplet state reaction surface studies for the isomerization methylsilylene → silaethylene → silylcarbene

✍ Scribed by R.K. Gosavi; H.E. Gunning; O.P. Strausz

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 254 KB
Volume: 59
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)89104-0

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✦ Synopsis

Ab initio SCF MO calculations on the lowest triplet state reaction path for the isomerization methylsilylene + s&ethylene +silyIcarbene were carried out with an STO4G basis set using Pople and Nesbet's unrestricted Hartree-Fock method. Molecular geometries of the intermediates along the reaction path were fully optimized_ Computed potential energy surfaces show that isomerization of methyIsilylene to silaethylene requires an activation energy of 83.8 kcal/mole, and that of silaethylene to silylcarbene, 92.5 kcal/mole.