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Mechanism of SYN addition of molecular fluorine to ethylene. An ab initio MO study
Author(s) -
Iwaoka Tomoyasu,
Kaneko Chikara,
Shigihara Atsushi,
Ichikawa Hiroshi
Publication year - 1993
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610060402
Subject(s) - chemistry , ethylene , ab initio , mechanism (biology) , computational chemistry , fluorine , organic chemistry , catalysis , philosophy , epistemology
The whole process for the syn addition of molecular fluorine to ethylene was analysed at the MP2/6–31 + G level with IRC calculation. The analysis indicates that fluorine approaches the CC double bond vertically to form a perpendicular complex as the intermediate, which then reorientates to a rhombic‐type complex as the transition state to give the final syn addition product. This shows that the square‐type complex previously proposed is not involved in any stage of the reaction.