ISSN:
1572-8862
Keywords:
molybdenum–sulfur cluster
;
ab initio
;
NBO method
;
metal–metal bond
;
reactivities
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract Using the ab initio method and natural bond analysis, the reactivity and chemical bond of dinuclear molybdenum sulfur clusters with Mo2O n S4−n (n=1–3) core were studied. The results show that the Mo--Mo bonds in these clusters are significantly affected by the delocalization effects of the multicenter d--pο and Mo--X 1 bonds, besides the direct interactions between Mo atoms. The substitution reactions of the cluster core are also discussed, and it is indicated that sulfur atoms have a preference for the bridging sites and the oxygen atoms tend to attach to the terminal sites.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1022685228359
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