ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Molecular Nitrogen Activation by Vanadium Hydroxides and the Environmental Symmetry

M. Breza

Department of Inorganic Chemistry, Faculty of Chemical Technology, Slovak Technical University, CS-812 37 Bratislava

Abstract: The electronic structure of [V(OH)₅(N₂)]^q complexes (q = - 3, - 4, - 5) is investigated using a semiempirical quasi-relativistic CNDO method. The environmental electron density of various symmetries is approximated by point charges localized in various axial and equatorial positions. The degree of nitrogen activation is evaluated using the pi-acceptor and Wiberg indices, the charge distributions and the bicentric portion of the total energy.

Full paper in Portable Document Format: 461a3.pdf

Chemical Papers 46 (1) 3–6 (1992)