Electronic structure study of the reactivity centres in Ti8C12 clusters |
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| Authors: | G Naga Srinivas Hotha Srinivas and Eluvathingal D Jemmis |
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| Institution: | (1) School of Chemistry, University of Hyderabad, 500 134 Hyderabad, India |
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| 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. |
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| Keywords: | Reactivity centres Ti8C12 clusters extended Huckel theory transition metalfragments |
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