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Struktur zweier trans ‐Bis ( N , N ‐dimethylethylendiamin)kobalt(III)‐Komplexe. Simulation der sterischen Ligand‐Ligand‐Wechselwirkungen durch ein ‘Molecular‐Mechanics’‐Modell
Author(s) -
Eminger Roman,
Fallab Silvio,
Zehnder Margareta,
Dobler Max
Publication year - 1992
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19920750424
Subject(s) - chemistry , steric effects , molecular mechanics , ligand (biochemistry) , denticity , bond length , molecular geometry , amine gas treating , stereochemistry , cobalt , crystallography , crystal structure , molecule , molecular dynamics , computational chemistry , receptor , organic chemistry , biochemistry
The Crystal and Molecular Structures of Two trans ‐Bis( N , N ‐dimethylethylenediamine)cobalt(III) Complexes. Estimate of Steric Ligand‐Ligand Interactions by a Molecular‐Mechanics Model Two trans ‐bis ( N , N ‐dimethylethylenediamine)cobalt(III)m complexes with different axial ligands (SNC − , NO 2 − ) have been synthesized starting from the corresponding Co II ‐amine species. An X‐ray crystal‐structure analysis revealed widely differing CoN bond distances. While for the primary amino groups, as in complexes of unsubstituted bidentate amines, bond distances are close to 196 pm, those for the tertiary amino groups are stretched by ca. 10 pm. The good agreement between the molecular geometry as calculated by a molecular‐mechanics model and experimental data suggests that the differences in bond distances must be primarily due to simple steric effects.