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The Steric Nature of the Bite Angle
Author(s) -
van Zeist WillemJan,
Visser Ruud,
Bickelhaupt F. Matthias
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200900367
Subject(s) - steric effects , a priori and a posteriori , ligand (biochemistry) , bite angle , molecular geometry , catalysis , crystallography , bending , substrate (aquarium) , chemistry , computational chemistry , materials science , stereochemistry , molecule , crystal structure , philosophy , organic chemistry , composite material , ecology , epistemology , biology , biochemistry , receptor , denticity
Twisted! We show, based on DFT analyses, that the well‐known dependence of a catalyst's activity in bond activation on the ligand–metal–ligand angle, or bite angle, has a primarily steric origin, not an electronic one. Thus, by bending or twisting the catalyst a priori, one avoids unfavorable nonbonded interactions with the substrate (see figure).