ELECTRONIC-STRUCTURE OF THE HIGHLY REDUCED POLYOXOANION [PMO12O40(VO)(2)](5-) - A DFT STUDY

Authors
MAESTRE JM POBLET JM BO C CASANPASTOR N GOMEZROMERO P
Citation
Jm. Maestre et al., ELECTRONIC-STRUCTURE OF THE HIGHLY REDUCED POLYOXOANION [PMO12O40(VO)(2)](5-) - A DFT STUDY, Inorganic chemistry, 37(13), 1998, pp. 3444
Citations number
35
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Inorganic chemistry → ACNP
ISSN journal
00201669
Volume
37
Issue
13
Year of publication
1998
Database
ISI
SICI code
0020-1669(1998)37:13<3444:EOTHRP>2.0.ZU;2-B
Abstract
[PMo12O40(VO)(2)](5-) is a highly reduced cluster with eight d metal e lectrons. The localization-delocalization nature of d metal electrons is one of the points of interest in reduced polyoxoanions. We report D FT calculations which suggest that the oxidation state of the V atoms is +4 and that the other six metal electrons are delocalized between t he 12 Mo atoms. The calculations also provide evidence that the anion [PMo12O40(VO)(2)](5-) should be paramagnetic.