A THEORETICAL-STUDY ON THE ADDITION-REACT ION OF SILYLENOID H2SILIF AND ETHYLENE

Authors
FENG DC FENG SY DENG CH
Citation
Dc. Feng et al., A THEORETICAL-STUDY ON THE ADDITION-REACT ION OF SILYLENOID H2SILIF AND ETHYLENE, Gaodeng xuexiao huaxue xuebao, 17(7), 1996, pp. 1108-1111
Citations number
6
Categorie Soggetti
Chemistry
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
17
Issue
7
Year of publication
1996
Pages
1108 - 1111
Database
ISI
SICI code
0251-0790(1996)17:7<1108:ATOTAI>2.0.ZU;2-D
Abstract
The addition reaction of silylenoid H2SiLiF and ethylene, H2SiLiF+C2H4 --> SiC2H6+LiF, has been studied by using Qb initio calculations. The transition state is similar to that of carbenoid's reaction. The diff erence of energies between reactants and products corrected by zero-po int energies is -2.4 kJ/mol(MP2/6-31G//6-31G*). The thermodynamic and kinetic calculation have been done and the change in thermodynamic fu nctions, equilibrium constants, factor A and rate constants of the rea ction are given in this paper.