ISSN:
1432-2234
Keywords:
SN2 reaction, frontside versus backside attack
;
CH3F 2 −
;
Geometry optimization, force method
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The energy hypersurface for the attack of fluoride ion on methyl fluoride has been explored with ab initio LCAO-SCF calculations at a split-valence basis set level. Transition states for frontside and backside attack have been located. In addition to transition states, two possible F−-CH3F clusters have been identified. The transition state for the substitution of fluoride with retention of configuration is found to be 56 kcal/mol higher than the transition state for inversion of configuration. The transition state for hydride displacement with inversion is 62 kcal/mol above the transition state for fluoride substitution with inversion.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551167
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