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Monatshefte für Chemie / Chemical Monthly

, Volume 112, Issue 10, pp 1123–1128 | Cite as

Ab-initio-Berechnungen des π-Bindungsbeitrages in BF3 und BCl3

  • Walter Kosmus
  • Kurt Kalcher
Anorganische und Physikalische Chemie

Ab initio calculations of the π-contribution inBF3 andBCl3

Abstract

Ab initio gradient calculations were performed on BF3 and BCl3 to evaluate the π-contribution in these compounds. The influence of the basis set on the results is studied for borontrifluoride. For the chlorine compound the π-contribution is smaller than for the fluorine compound.

Keywords

Ab initio π-Bonding Boronchloride Boronfluoride 

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Copyright information

© Springer-Verlag 1981

Authors and Affiliations

  • Walter Kosmus
    • 1
  • Kurt Kalcher
    • 1
  1. 1.Institut für Anorganische und Analytische ChemieKarl-Franzens-Universität GrazGrazÖsterreich

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