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Marcus‐grunwald theory and the nitroalkane anomaly
Author(s) -
Albery W. John,
Bernasconi Claude F.,
Kresge A. Jerry
Publication year - 1988
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.610010105
Subject(s) - chemistry , computational chemistry , proton , ionization , diagram , solvent , transition state , anomaly (physics) , electronic structure , photochemistry , ion , organic chemistry , quantum mechanics , physics , statistics , mathematics , catalysis
The Disparity reaction proposed in a recent application of Marcus‐Grunwald theory to nitroalkane ionization is shown to put the reaction's transition state in an energy‐diagram region where electronic rearrangement leads proton transfer, contrary to experimental evidence; it is suggested that addition of solvent reorganization to electronic rearrangement as the second reaction progress variable would remedy this situation.