ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY

Schoeller W, WELZ U, HAUG W, BUSCH T (1991)
CHEMISCHE BERICHTE 124(2): 271-274.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor/in
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Abstract / Bemerkung
The title compound phosphabutatriene possesses two energetically closely spaced frontier orbitals, as in methylene-phosphane and in phosphaallene. They are built up from the pi system or the sigma orbital of phosphorus by interaction with neighboring pi bonds. The extension of these frontier orbitals over all (heavy) atoms makes self-dimerization to different cyclobutane derivatives feasible. Substituent effects on the ordering of sigma and pi are analyzed. Vibrational analyses indicate P = C vibrations of low intensity which decrease with increasing length of the heterocumulene chain. The analysis is extended to the two next higher homologs, which are hitherto experimentally unknown.
Stichworte
SCF; CUMULENES; PHOSPHACUMULENES; CALCULATIONS; MNDO
Erscheinungsjahr
1991
Zeitschriftentitel
CHEMISCHE BERICHTE
Band
124
Ausgabe
2
Seite(n)
271-274
ISSN
0009-2940
eISSN
1099-0682
Page URI
https://pub.uni-bielefeld.de/record/1650298

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Schoeller W, WELZ U, HAUG W, BUSCH T. ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY. CHEMISCHE BERICHTE. 1991;124(2):271-274.
Schoeller, W., WELZ, U., HAUG, W., & BUSCH, T. (1991). ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY. CHEMISCHE BERICHTE, 124(2), 271-274. doi:10.1002/cber.19911240205
Schoeller, W., WELZ, U., HAUG, W., and BUSCH, T. (1991). ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY. CHEMISCHE BERICHTE 124, 271-274.
Schoeller, W., et al., 1991. ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY. CHEMISCHE BERICHTE, 124(2), p 271-274.
W. Schoeller, et al., “ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY”, CHEMISCHE BERICHTE, vol. 124, 1991, pp. 271-274.
Schoeller, W., WELZ, U., HAUG, W., BUSCH, T.: ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY. CHEMISCHE BERICHTE. 124, 271-274 (1991).
Schoeller, Wolfgang, WELZ, U, HAUG, W, and BUSCH, T. “ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY”. CHEMISCHE BERICHTE 124.2 (1991): 271-274.