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Ab initio MO study of benzylic cations—1. Some theoretical parameters related to the resonance demand in the Yukawa‐Tsuno equation
Author(s) -
Nakata Kazuhide,
Fujio Mizue,
Saeki Yoshihiro,
Mishima Masaaki,
Tsuno Yuho,
Nishimoto Kichisuke
Publication year - 1996
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/(sici)1099-1395(199608)9:8<561::aid-poc812>3.0.co;2-o
Subject(s) - chemistry , yukawa potential , ab initio , resonance (particle physics) , computational chemistry , substituent , ab initio quantum chemistry methods , solvolysis , atomic physics , molecule , stereochemistry , organic chemistry , quantum mechanics , physics , hydrolysis
Structures of 14 kinds of benzylic cations into which are introduced various substituents at benzylic position were optimized by means of the ab initio molecular orbital method at the RHF/6‐31G * level. The theoretical indices obtained associated with the resonance interaction, such as population, bond order and bond length, were compared with the resonance demand parameter ( r value) of corresponding solvolysis systems that were given by the Yukawa‐Tsuno substituent effect analysis. The r value was linearly correlated with the theoretical resonance indices.