NATURAL BOND ORBITAL STUDIES ON QUASI-AROMATICITY OF POLYOXOANION (M6O19)(Z-) (M = MO, W, Z = 2, M = V, NB, Z = 8)

Authors
CAI T CHEN ZD WANG XZ LI LM LU JX
Citation
T. Cai et al., NATURAL BOND ORBITAL STUDIES ON QUASI-AROMATICITY OF POLYOXOANION (M6O19)(Z-) (M = MO, W, Z = 2, M = V, NB, Z = 8), Progress in Natural Science, 7(5), 1997, pp. 554-561
Citations number
19
Categorie Soggetti
Multidisciplinary Sciences
Journal title
Progress in Natural Science → ACNP
ISSN journal
10020071
Volume
7
Issue
5
Year of publication
1997
Pages
554 - 561
Database
ISI
SICI code
1002-0071(1997)7:5<554:NBOSOQ>2.0.ZU;2-0
Abstract
The natural bond orbitals and McWeeny bond orders for polyoxoanians (M 6O19)(Z-) (M = Mo, W, Z = 2; M = V, Nb, Z = 8) have been calculated in terms of Weinhold's natural bond orbital theory using DV-SCC-X alpha method. it is shown that all polyoxoanions possess quasi-aromaticity. They are compared with other aromatic systems.