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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.Date of publication of this fulltext: 05 Aug 2009 13:50
Article
DOI to cite this document: 10.5283/epub.5546
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. ...
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. MO-considerations allow a fairly general discussion of metal-metal bonding in binuclear transition metal complexes with basic 4-fold symmetry. A few, up to now unknown, but possibly existing, complexes are considered.
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| Item type | Article | ||||||
| Journal or Publication Title | Theoretica Chimica Acta | ||||||
| Volume: | 57 | ||||||
|---|---|---|---|---|---|---|---|
| Number of Issue or Book Chapter: | 3 | ||||||
| Page Range: | pp. 181-207 | ||||||
| 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 | ||||||
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| 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 | ||||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-55463 | ||||||
| Item ID | 5546 |
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