Electronic structures of transition metal phosphorus monoxide complexes

Authors
Berces, A Koentjoro, O Sterenberg, BT Yamamoto, JH Tse, J Carty, AJ
Citation
A. Berces et al., Electronic structures of transition metal phosphorus monoxide complexes, ORGANOMETAL, 19(21), 2000, pp. 4336-4343
Citations number
69
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
ORGANOMETALLICS
ISSN journal
02767333 → ACNP
Volume
19
Issue
21
Year of publication
2000
Pages
4336 - 4343
Database
ISI
SICI code
0276-7333(20001016)19:21<4336:ESOTMP>2.0.ZU;2-S
Abstract
Density functional theory calculations were carried out on the transition m etal phosphorus monoxide complexes (NH2)(3)MoPO, [eta (5)-C5H5Mo(CO)(2)](3) PO, [eta (5)-C5H5W(CO)(2)](3)PO, [Ru-4(CO)(12)PO](-) [OS4(CO)(12)PO](-). an d [Ru-5(CO)(15)PO](-.) The results indicate that pi -bonding dominates the interaction of PO with transition metal clusters and that electrostatic eff ects as well as orbital interactions, have a significant influence on the P O bond strength and can lead to IR frequencies above that of free PO.