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Calculation of transition metal compounds using an extension of the CNDO formalism. II. Metal to metal bonding in binuclear transition metal compounds

Freund, Hans Joachim, Dick, Bernhard and Hohlneicher, Georg (1980) Calculation of transition metal compounds using an extension of the CNDO formalism. II. Metal to metal bonding in binuclear transition metal compounds. Theoretica Chimica Acta 57 (3), pp. 181-207.

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Abstract

A recently developed extension of the CNDO-method (Freund and Hohlneicher, 1979) is used to study the electronic structure of a no. of binuclear transition metal carbonyls and carboxylates with 4-fold or quasi-4-fold symmetry. The results are compared to those available from nonempirical calcns. Special attention is paid to the nature of the metal-metal bond. Connections with qual. ...

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Item type:Article
Date:1980
Additional Information (public):CAN 94:8019 65-4 General Physical Chemistry 10170-69-1; 10210-68-1; 14404-41-2; 45264-01-5; 60428-77-5; 63448-51-1; 75952-29-3; 75952-30-6; 75952-31-7 Role: PRP (Properties) (MO calcns. on, bonding in relation to)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
1981:8019Other
10.1007/BF00554101DOI
Keywords:Transition metal carbonyls, Role: PRP (Properties) (MO of, bonding in relation to); Energy level (of transition metal carboxylates and carbonylbinuclear complexes); Carboxylic acids, Role: PRP (Properties) (transition metal complexes, MO calcns. of), Molecular orbital (CNDO, of transition metal carbonyls and carboxylates), Bond (transition metal-transition metal, in binuclear complexes), transition metal binuclear complex CNDO carbonyl transition metal complex CNDO carboxylate transition metal complex CNDO bond transition metal complex
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:No
Item ID:5546
Owner only: item control page

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