Abstract
The Xα method has been utilized to calculate the electronic structure of trans-TiCl2(H2O) +4 and trans VCl2(H2O) +4 ions. Different conformations of coordinated water molecules have been considered. It has been found that the most stable configuration in both cases is the one with the plane of the water molecules parallel to the Cl-metal-Cl axis. The nature of the tetragonally distorted ground state has been found to depend on the orientation of the water molecules in these systems.
Similar content being viewed by others
References
McCarthy PJ, Lauffenburger JC, Skonezny PM (1981) Inorg Chem 20:1566
Colton R, Canterford JH (1969) Halides of the first row transition metals. Wiley, New York
McCarthy PJ, Lauffenburger JC, Schreiner MM (1981) Inorg Chem 20:1571
Figgis BN, Gerloch M, Mabbs FE, Webb GA (1968) J Chem Soc A 2086
Schläfer HL, Fritz HP (1967) Spectrochim Acta 23A:1409
McCarthy PJ, Richardson MF (1983) Inorg Chem 22:2979
Ferguson J, Wood TE (1975) Inorg Chem 14:184
Cook M, Case DA (1982) QCPE 14:465
Schwarz K (1972) Phys Rev B5:2466
Norman JG Jr (1974) J Chem Phys 61:4360
Slater JC (1972) Adv Quantum Chem 6:1
Gerloch M, Slade RC (1973) Ligand-field parameters. Cambridge University Press, Cambridge
Warren KD (1977) Inorg Chem 16:2008
Burdett JK (1980) Molecular shapes. Wiley, New York
Carlin RL, O'Connor CJ, Bhatia SN (1976) Inorg Chem 15:985
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Makhyoun, M.A. Effect of the orientation of coordinated water molecules on the electronic structure of trans halo-aquo complexes: application to TiCl2(H2O) +4 and VCl2(H2O) +4 . Theoret. Chim. Acta 74, 157–163 (1988). https://doi.org/10.1007/BF00528325
Received:
Revised:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00528325