The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation

Schoeller W, Tubbesing U (1996)
CHEMISCHE BERICHTE 129(4): 419-425.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Cyclobutene, bicyclobutane, and 1,3-butadiene are valence isomers within the concept of the Woodward-Hoffman rules. According to thermochemical considerations and in agreement with energy optimized quantum-chemical calculations at the ab initio RHF and MP2/6-31G(d,p) levels bicyclobutane is the least and 1,3-butadiene the most stable valence isomer. Phosphorus substitution exerts a considerable effect on the relative stabilities of the various valence isomers. Bicyclobutanes containing phosphorus atoms in the bridgehead positions are considerably more stable than the other phosphorus-substituted valence isomers. This conclusion was confirmed by an analysis of the natural bond populations.
Stichworte
cyclobutene; 1; 3-butadiene; phosphorus substitution; relative energies; bicyclobutane; quantum chemical investigations
Erscheinungsjahr
1996
Zeitschriftentitel
CHEMISCHE BERICHTE
Band
129
Ausgabe
4
Seite(n)
419-425
ISSN
0009-2940
eISSN
1099-0682
Page URI
https://pub.uni-bielefeld.de/record/1639066

Zitieren

Schoeller W, Tubbesing U. The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation. CHEMISCHE BERICHTE. 1996;129(4):419-425.
Schoeller, W., & Tubbesing, U. (1996). The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation. CHEMISCHE BERICHTE, 129(4), 419-425. doi:10.1002/cber.19961290410
Schoeller, W., and Tubbesing, U. (1996). The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation. CHEMISCHE BERICHTE 129, 419-425.
Schoeller, W., & Tubbesing, U., 1996. The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation. CHEMISCHE BERICHTE, 129(4), p 419-425.
W. Schoeller and U. Tubbesing, “The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation”, CHEMISCHE BERICHTE, vol. 129, 1996, pp. 419-425.
Schoeller, W., Tubbesing, U.: The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation. CHEMISCHE BERICHTE. 129, 419-425 (1996).
Schoeller, Wolfgang, and Tubbesing, U. “The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation”. CHEMISCHE BERICHTE 129.4 (1996): 419-425.