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Theoretical analysis of apical bonding in copper(II) chelates with amino acids
Author(s) -
Miličević Ante,
Raos Nenad
Publication year - 2009
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/s0021889809023589
Subject(s) - steric effects , crystallography , chemistry , copper , distortion (music) , side chain , bond length , tetrahedron , stereochemistry , materials science , crystal structure , amplifier , optoelectronics , organic chemistry , cmos , polymer
The interdependence between the side of apical coordination (H 2 O, >C=O, dimethyl sulfoxide and Cl − ) and steric crowding at the apical positions was investigated for a set of 20 copper(II) bis complexes with naturally occurring amino acids. As a measure of steric crowding the overlapping volumes, V *, were used, calculated by the modified overlapping spheres method. It was found that the apically coordinated side of a complex is more hindered by the side‐chain atoms. In addition, if both sides are apically coordinated, the apical bond is shorter at the more crowded side. The interdependence between the length of the apical bond and distortion of the coordination polyhedron was also studied. The apical bond length shows sigmoidal dependence on the magnitude of distortion, and is also dependent on the kind of distortion (square‐pyramidal or tetrahedral).