T h e electronic s t r u c t u r e of p-hydrido-p,-alkynyl t r i angulo clusters of ruthenium a n d osmium is discussed on the basis of their H e I excited vapor-phase photoelectron spectra a n d on t h e basis of C N D O quantum-me chani c a l calculations. T h e theoretical results contribute to t h e discussion of the highly complex PE spectra and provide novel insights into the bonding scheme of these molecules. T h e most interesting f e a tur e t h a t emerges from this s tudy is t h e inadequa cy of the usual representation of t h e molecular s t r u c t u r e with thr e e metal-metal bonds since t h e p-H-bridged me t a l a toms show a very low bond overlap population. O n t h e othe r hand, t h e commonly accepted qua l i t a t ive description of t h e alkynyl-cluster interactions, in t e rms of one u bond a n d two weaker a interactions, receives s t rong suppor t . S ome selected f e a tur e s of the reactivity of the s e clusters a r e discussed on the basis of t h e emerging electronic s t ruc tural picture

UV Photoelectron and Theoretical Studies of Organometal Carbonyl Clusters of Ruthenium and Osmium. u-Hydrido-u3-Alkynyl Triangulo Cluster Compounds

GRANOZZI, GAETANO;TONDELLO, EUGENIO;BERTONCELLO, RENZO;
1983

Abstract

T h e electronic s t r u c t u r e of p-hydrido-p,-alkynyl t r i angulo clusters of ruthenium a n d osmium is discussed on the basis of their H e I excited vapor-phase photoelectron spectra a n d on t h e basis of C N D O quantum-me chani c a l calculations. T h e theoretical results contribute to t h e discussion of the highly complex PE spectra and provide novel insights into the bonding scheme of these molecules. T h e most interesting f e a tur e t h a t emerges from this s tudy is t h e inadequa cy of the usual representation of t h e molecular s t r u c t u r e with thr e e metal-metal bonds since t h e p-H-bridged me t a l a toms show a very low bond overlap population. O n t h e othe r hand, t h e commonly accepted qua l i t a t ive description of t h e alkynyl-cluster interactions, in t e rms of one u bond a n d two weaker a interactions, receives s t rong suppor t . S ome selected f e a tur e s of the reactivity of the s e clusters a r e discussed on the basis of t h e emerging electronic s t ruc tural picture
1983
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/2500166
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