Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1338153 | Polyhedron | 2012 | 11 Pages |
Abstract
⺠Density functional theory studies on the cyclopentadienylvanadium carbonyl thiocarbonyls Cp2V2(CS)2(CO)n (n = 5, 4, 3, 2, 1, 0) indicate the energetic preference for structures with four-electron donor bridging CS groups. ⺠The lowest energy Cp2V2(CS)2(CO)5 structures have an “end-on” four-electron donor CE (E = O, S) bridge and no vanadium-vanadium bond. ⺠Cp2V2(CS)2(CO)3 is predicted to lie energetically above the disproportionation products Cp2V2(CS)2(CO)4 + Cp2V2(CS)2(CO)2 in contrast to the stable carbonyl analog Cp2V2(CO)5 known experimentally. ⺠The thermodynamics of the Cp2V2(CS)2(CO)n system suggest Cp2V2(CS)2(CO)2 to be the most promising synthetic objective.
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Zhong Zhang, Qian-shu Li, Yaoming Xie, R. Bruce King,