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Theoretical studies of cyclopropylsilylenes: The structures and stability of cyclopropylsilylene C 3 H 5 SiH
Author(s) -
Feng Shengyu,
Feng Dacheng
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1068
Subject(s) - isomerization , singlet state , chemistry , ab initio , reaction rate constant , excited state , conformational isomerism , computational chemistry , ground state , equilibrium constant , ab initio quantum chemistry methods , triplet state , potential energy , transition state theory , atomic physics , molecule , physics , kinetics , quantum mechanics , catalysis , organic chemistry
Ab initio molecular orbital calculations at the G2(MP2) level have been carried out on cyclopropylsilylene C 3 H 5 SiH. Four equilibrium structures were located. Like H 2 Si, the ground state of C 3 H 5 SiH is singlet and the triplet is the low‐lying excited state. The singlet–triplet separation energy is 127.9 kJ/mol. The cis‐trans isomerization path of singlet cyclopropylsilylene was investigated by intrinsic reaction coordinate (IRC) calculations. The calculations show that no gauche conformers exist along the potential energy curve of the cis‐trans isomerization and the isomerization happens with a barrier of 30.1 kJ/mol. Changes (Δ H and Δ G ) in thermodynamic functions, equilibrium constant K ( T ), and A factor and reaction rate constant k ( T ) in Eyring transition state theory of the cis‐trans isomerization were also calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001