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Electronic structure, geometry, and energetics of carbanion and carbocation of [1.1]ferrocenophane: An INDO study (1984)

Waleh, A. ; Cher, M. L. ; Loew, G. H. ; [weitere]

Springer

Theoretical chemistry accounts 65 (1984), S. 167-177

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ISSN: 1432-2234

Schlagwort(e): INDO ; [1.1]ferrocenophane ; carbanion of ; carbocation of ; hydrogen bonding

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract INDO-SCF calculations with constrained geometry optimization have been performed to determine the bridge geometries in [1.1]ferrocenophane and its carbocation and carbanion to address the question of possible C-H-C hydrogen bonding in the carbanion derivative. In the equilibrium geometry of the carbanion, the endo-hydrogen is bonded to one of the bridge carbon atoms and the calculated distance between the two bridge carbons seems too large to accommodate a stable C-H-C hydrogen bond. The results indicate that the observed proton NMR spectrum of carbanion should be interpreted in terms of rapid proton exchange between two bridge carbon atoms rather than a symmetric hydrogen bond. The ground state charge distributions show that the ionic bridges in both carbanion and carbocation are highly conjugated and most of the ionic charge in both molecules is distributed over the ferrocene ring system. The charge on the iron varies only slightly among the three molecules and the formal oxidation state of iron remains +2. The role of the iron seems to be that of a conduit for charge transfer between ferrocene rings upon conjugation.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00551330

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Digitale Medien

Excited electronic states of the ethidium cation (1976)

Waleh, Ahmad ; Hudson, Bruce ; Loew, Gilda

New York : Wiley-Blackwell

Biopolymers 15 (1976), S. 1637-1640

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ISSN: 0006-3525

Schlagwort(e): Chemistry ; Polymer and Materials Science

Quelle: Wiley InterScience Backfile Collection 1832-2000