Pnicogen-bonded complexes H(n)F(5-n)P:N-base, for n = 0-5.

Abstract

Ab initio MP2/aug'-cc-pVTZ calculations have been carried out on the pnicogen-bonded complexes H(n)F(5-n)P:N-base, for n = 0-5 and nitrogen bases NC(-), NCLi, NP, NCH, and NCF. The structures of these complexes have either C(4v) or C(2v) symmetry with one exception. P-N distances and interaction energies vary dramatically in these complexes, while F(ax)-P-F… (More)
DOI: 10.1021/jp509353a

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