ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic structure of [TiCl4]n systems (n = 0, -1, -2, -3, and -4) has been investigated by the INDO method. Calculations show the stability of the tetrahedral structure over the square-planar one, for any value of n, in accord with experimental observation. The occupation of the 4p orbitals of the titanium atom was found to increase regularly as the dihedral angle decreases and reaches a maximum at the square-planar conformation. Energy partitioning analysis enabled much deeper understanding of bonding characteristics of the studied systems. It has been shown that the one-atom energy component may be a very sensitive measure of the stability of the central metal atom in its various oxidation states.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280606
