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Competition between Orbitals and Stress in Mechanochemistry
Author(s) -
Kochhar Gurpaul S.,
Bailey Adrian,
Mosey Nicholas J.
Publication year - 2010
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201003978
Subject(s) - mechanochemistry , stress (linguistics) , competition (biology) , computer science , nanotechnology , materials science , linguistics , philosophy , biology , ecology
Stress test : Quantum chemical methods were used to study how subjecting molecules to mechanical stresses (see picture; F ext is an external force) can overcome the Woodward–Hoffmann (WH) rules. The results show that applied stresses do not alter the electronic structure (as is the case for irradiation) but rather render the WH rules secondary to mechanochemical factors that favor progression to the products.