ISSN:
0947-6539
Keywords:
band theory
;
electronic structure
;
stacking interactions
;
square-planar complexes
;
one-dimensional complexes
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A qualitative theoretical study is presented of the ligand effects on the strength of the M…M nonbonded interaction in dimers and stacks of 8-ML4 chains. It is found that π-acidic ligands enhance and π-basic ligands weaken the M…M bonding interaction. A large amount of structural data can be rationalized with the help of a simple orbital model. Other features of the crystal structures of such compounds are correctly accounted for by semiempirical molecular orbital and electronic band calculations (extended Hückel level). Electronic effects control the deviation from linearity of stacks of complexes with mixed ligands, whereas coupled electronic and steric effects determine the conformational preference. The predictive capability of theoretical band calculations is found to be good.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/chem.19970030422
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