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Quantum‐Chemical Validation of the Local Assumption of Chemomechanics for a Unimolecular Reaction
Author(s) -
Tian Yancong,
Boulatov Roman
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200207
Subject(s) - moiety , cyclobutene , reactivity (psychology) , constraint (computer aided design) , chemistry , computational chemistry , quantum chemistry , key (lock) , quantum , computation , molecule , computer science , stereochemistry , physics , organic chemistry , quantum mechanics , algorithm , supramolecular chemistry , mathematics , geometry , computer security , pathology , medicine , ring (chemistry) , alternative medicine
Localized reactions: Computations of complete conformational ensembles of cyclobutene derivatives coupled to an external constraint validate the key assumption of chemomechanics and show that while the correlation between the constraining force and reaction kinetics depends on multiple factors, including substituents and the size of the molecular moiety, coupling between local restoring force and reactivity does not.