Molecular electrostatics of [V₁₀O₂₈]^6- cluster: a graphics visualization study using PARAM

Abstract

The molecular electreostatic potential (MESP) maps of decavanadate [V₁₀O₂₈]^6- ion are obtained using transputer-based parallel machine PARAM with an efficient algorithm. The graphics visualization package has been developed on an IRIS 4D/20 computer. The timings and MESP maps are compared with those due to Rohmer et al (Robmer, M-M-, Ernenwein, R., Ulmschneider. M., Wiest. R. and Benard, M., Int. J. Qrant.Chem. 1991, 40, 723-744; Kempf, J. Y., Rohmer, M. M., Pobler, J.-M., Bo. C. and Benard, M., J. Am. Chem. Soc., 1992. 114, 1136-1146). The basicity of various oxygen is studied and it is seen that the oxygen bonded to three minimum oxccurs around the oxygen bonded to three vanadium atoms. Some of the critical points (CPs) of MESP are located and characterized in terms of the eigenvalues of the respective Hessians. A further highlight of this work is the existence of a negative MESP region in the cenre of the cluster.