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Theoretical analysis of apical bonding in copper(II) chelates with N ‐substituted amino acids
Author(s) -
Miličević Ante,
Raos Nenad
Publication year - 2010
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889809047748
Subject(s) - steric effects , copper , crystallography , chemistry , chelation , bond length , ligand (biochemistry) , distortion (music) , stereochemistry , crystal structure , inorganic chemistry , materials science , organic chemistry , receptor , biochemistry , amplifier , optoelectronics , cmos
The interdependence between the side of apical coordination of H 2 O and steric crowding at the apical positions was investigated on a set of 34 copper(II) bis‐complexes with N ‐ and N , N ‐substituted amino acids. As a measure of steric crowding, overlapping volumes V * were used, calculated using a modified overlapping spheres method. Steric crowding around the apically bonded ligand was the same for this set of complexes as for the copper(II) bis‐complexes with naturally occurring amino acids, with the optimal occupied volume values between 1 and 1.5 Å 3 . The interdependence between the length of the apical bond and distortion of the coordination polyhedron was also studied. The apical bond length showed sigmoidal dependence on the magnitude of distortion.