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Theoretical study of the gas-phase addition of HF and HCl to ethylene: Analysis of the catalytic action of dimeric halides

✍ Scribed by M. I. Menéndez; D. Suárez; J. A. Sordo; T. L. Sordo

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
648 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

Ab initio MP2/6-31G** calculations render the same mechanism for the gasphase addition of HF and HC1 to ethylene in contrast with previous HF/3-21G calculations. The leading interaction is in both cases the electrophilic attachment of the hydrogen atom in the hydrogen halide to a carbon atom in ethylene. The presence of a second molecule of hydrogen halide causes a catalytic effect by allowing an alternative mechanism for electron density rearrangement through ethylene polarization.

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