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Steric Effects on Reaction Rates. Part XII. Force‐Field Calculations for the Solvolysis of Cyclobutyl and Tricyclyl Derivatives
Author(s) -
Müller Paul,
Milin Didier
Publication year - 1991
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19910740823
Subject(s) - chemistry , solvolysis , steric effects , 2 norbornyl cation , force field (fiction) , computational chemistry , molecular mechanics , carbenium ion , ion , organic chemistry , molecular dynamics , hydrolysis , artificial intelligence , computer science
Force‐field parameters have been developed for the molecular‐mechanics calculation of tertiary carbenium ions with tricyclane structure, for tertiary cyclobutyl and cubyl cations. The cyclobutyl parameters are also applicable to tertiary 7‐norbornyl cations. Satisfactory plots are obtained for correlation of the rates of solvolysis with the differences in steric energies between carbenium ions and the corresponding bromides.