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Keywords:

  • Aminophosphine;
  • Conformation;
  • NMR spectroscopy;
  • DFT calculations

Abstract

A novel fairly stable N-trimethylsilylamino(dichloro)phosphine was prepared, in which the nitrogen atom bears a 9-borabicyclo[3.3.1]nonyl group. The gas phase structures of various amino- and silylaminophosphines including a phosphenium cation and an amino(imono)phosphine were optimized at the B3LYP/6-311+G(d,p) level of theory, and NMR parameters were calculated. Both magnitude and sign of the two-bond coupling constants 2J(31P,N,13C) and 2J(31P,N,29Si), known to be sensitive towards the respective conformation, are well reproduced by the calculations. This also holds for 1J(31P,15N), although calculated values 1K(31P,15N) (all < 0) are slightly more negative [1J(31P,15N) more positive] than experimental values.