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Cover Image, Volume 35, Issue 29
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23754
Subject(s) - citation , cover (algebra) , conquest , chemistry , computer science , world wide web , engineering , history , mechanical engineering , ancient history
Oxidative addition of aryl halides to gold(I) complexes are known to be kinetically sluggish. The reasons have so far not been understood. On page 2140 (DOI: 10.1002/jcc.23734 ), Israel Fernández, Lando P. Wolters, and F. Matthias Bickelhaupt provide the missing insight using the Activation Strain Model (ASM) of chemical reactivity. The relatively high rigidity of gold(I) complexes plays a key role. This rigidity, in combination with the fact that oxidative addition requires bending of the complex, leads to a high catalyst activation strain and thus a high activation energy. Based on this new insight, strategies are developed to achieve lower, more feasible reaction barriers.