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Electronic structure study of the reactivity centres in Ti8C12 clusters
Authors:G. Naga Srinivas   Hotha Srinivas  Eluvathingal D. Jemmis
Affiliation:(1) School of Chemistry, University of Hyderabad, 500 134 Hyderabad, India
Abstract:The reactivity centres of Ti8C12, for the three structures suggested in conformity with experimental observations, are studied by extended Huckel theory, The C2 unit can complex with transition metal fragments such as Pt(PH3)2 with the unusual net result of transferring two electrons to Ti8C12. The metal centre, Ti can accommodate extra two-electron donors like CO. Model systems are used to explain the carbon and metal environment in Ti8C12.
Keywords:Reactivity centres  Ti8C12 clusters  extended Huckel theory  transition metalfragments
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