ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
Molecular Nitrogen Activation by Vanadium Hydroxides and the Environmental Symmetry
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)