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Quantum‐chemical study of electrophilic addition reaction of iodine to ethylene
Author(s) -
Suqian S. Q. Jin Jin,
Ruozhuang R. Z. Liu Liu
Publication year - 1984
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.560250408
Subject(s) - pseudopotential , electrophile , ethylene , chemistry , ab initio , computational chemistry , quantum chemical , electrophilic addition , ab initio quantum chemistry methods , ion , iodine , quantum chemistry , quantum , molecule , reaction mechanism , organic chemistry , atomic physics , physics , catalysis , quantum mechanics
Abstract The relative stability of and barrier to interconversion of the two possible intermediates in the electrophilic addition of iodine to ethylene have been studied by means of ab initio molecular calculations with pseudopotential approximations. The geometries of the 2‐iodoethyl and ethylene iodonium cations have been optimized by the energy gradient technique with pseudopotential approximations. From the results of the calculations, it is found that the only possible intermediate is the cyclic ethylene iodonium ion, as shown by experiments.