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Quantification of substituent and ligand size by the use of solid angles
Author(s) -
White David,
Taverner B. Craig,
Leach P.G.L.,
Coville Neil J.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140906
Subject(s) - solid angle , steric effects , substituent , ligand cone angle , spheres , pairwise comparison , ligand (biochemistry) , space (punctuation) , range (aeronautics) , chemistry , crystallography , hard spheres , computational chemistry , mathematics , geometry , physics , materials science , stereochemistry , computer science , optics , biochemistry , statistics , receptor , conical surface , astronomy , detector , composite material , operating system
A new, generalized, method for measuring the steric size of ligands and substituents has been developed. The method is based on the solid angle concept, the solid angle being generated by the pairwise addition of spheres (atoms). The problem of overlapping spheres (atoms) has been solved analytically and the algorithm provided permits evaluation of the steric space occupied by any combination of spheres (atoms). A range of solid angles for commonly encountered ligands and substituents has been determined and compared to literature values for linear cone angles. © John Wiley & Sons, Inc.