Publication Date:
2013-09-21
Description:
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 2 J ( 31 P, N, 13 C) and 2 J ( 31 P, N, 29 Si), known to be sensitive towards the respective conformation, are well reproduced by the calculations. This also holds for 1 J ( 31 P, 15 N), although calculated values 1 K ( 31 P, 15 N) (all 〈 0) are slightly more negative [ 1 J ( 31 P, 15 N) more positive] than experimental values.
Print ISSN:
0044-2313
Electronic ISSN:
1521-3749
Topics:
Chemistry and Pharmacology
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