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Theoretical investigation of the decomposition of monofluoromethanol
Author(s) -
Hua Hou,
JingZhong Guo,
ChuanPu Liu,
YueShu Gu
Publication year - 1998
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19980160304
Subject(s) - chemistry , decomposition , computational chemistry , dissociation (chemistry) , ab initio , transition state , transition state theory , ab initio quantum chemistry methods , thermodynamics , molecule , kinetics , organic chemistry , reaction rate constant , catalysis , quantum mechanics , physics
Abstract Ab initio calculations have been used to study the decomposition pathways of monofluromethanol. Equilibrium geometries and transition state structures were optimized at the HF/6‐31G(d) and MP2/6‐31G(d) levels. Single point energies were obtained at different levels of theory. The most favorable reaction to dissociation is the 1,2‐HF elimination which is consistent with the experimental results.