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Application of the modified semi‐ion pair model for the evaluation of activation energies for HX (X = F, Cl, Br, I, OH) addition to olefins
Author(s) -
TschuikowRoux E.,
Maltman K. R.
Publication year - 1975
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550070306
Subject(s) - chemistry , halide , hydrogen halide , ion , hydrogen , activation energy , frame work , work (physics) , polar , computational chemistry , thermodynamics , inorganic chemistry , organic chemistry , halogen , alkyl , physics , particle physics , astronomy
The modified semi‐ion pair model for four‐center reactions initially developed to treat the addition of hydrogen halides to olefins, including polar olefins, has been extensively applied to these systems. In addition, the restriction that the species added be a hydrogen halide has been relaxed and addition of HOH to olefins is treated within the same frame‐work. Input parameters, transition state properties, and calculated activation energies are presented for 111 such reactions. Calculated activation energies for the elimination reactions agree to better than ±2 kcal/mole, on the average, with experimental values where these areknown.