ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE

Schoeller W (1995)
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332(3): 225-229.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
Bonding in tetraphosphabicyclo[3.3.0]octa-1,4-diene-1,4-diolate dilithium is investigated by means of ab initio calculations at the RHF level. A population analysis of the resulting wavefunction in terms of the natural bond populations indicates that (a) the d-orbital population at phosphorus does not play a dominant role in the determination of bonding in the bicyclic system and (b) there is a transfer of charge density from the bridgehead atoms to the oxygen atoms. This causes a shortening of the central PP bond and can be rationalized qualitatively within the model of Dewar-Chatt-Duncanson.
Erscheinungsjahr
Zeitschriftentitel
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
Band
332
Zeitschriftennummer
3
Seite
225-229
ISSN
PUB-ID

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Schoeller W. ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 1995;332(3):225-229.
Schoeller, W. (1995). ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 332(3), 225-229.
Schoeller, W. (1995). ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332, 225-229.
Schoeller, W., 1995. ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 332(3), p 225-229.
W. Schoeller, “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 332, 1995, pp. 225-229.
Schoeller, W.: ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 332, 225-229 (1995).
Schoeller, Wolfgang. “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332.3 (1995): 225-229.