P···N pnicogen bonds in cationic complexes of F₄P⁺ and F₃HP⁺ with nitrogen bases

The Journal of Physical Chemistry. a
Janet E Del BeneJosé Elguero

Abstract

Ab initio MP2/aug'-cc-pVTZ calculations have been carried out on cationic pnicogen-bonded complexes F4P(+):N-base and F3HP(+):N-base, with linear F(ax)-P···N and H(ax)-P···N, respectively. The bases include the sp(3)-hybridized nitrogen bases NH3, NClH2, NFH2, NCl2H, NCl3, NFCl2, NF2H, NF2Cl, and NF3, and the sp bases NCNH2, NCCH3, NP, NCOH, NCCl, NCH, NCF, NCCN, and N2. The binding energies of these complexes span a wide range, from -15 to -180 kJ mol(-1), as do the P-N distances, which vary from 1.89 to 3.11 Å. There is a gap in the P-N distances between 2.25 and 2.53 Å in which no complexes are found. Thus, the equilibrium complexes may be classified as inner or outer complexes based on the value of the P-N distance. Inner complexes have P···N bonds with varying degrees of covalent character, whereas outer complexes are stabilized by intermolecular P···N bonds with little or no covalency. Charge-transfer stabilizes these pnicogen-bonded complexes. For complexes F4P(+):N-base, the dominant charge-transfer interaction is from the lone pair on N to the σ*P-F(ax) orbital. In addition, there are three other charge-transfer interactions from the lone pair on N to the σ*P-F(eq) orbitals, which taken together, are more stabilizing t...Continue Reading

References

Mar 10, 2001·Inorganic Chemistry·R KüsterK Seppelt
Nov 4, 2011·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Sep 10, 2013·Chemical Communications : Chem Comm·Thomas R Cundari
Sep 21, 2013·The Journal of Physical Chemistry. a·Ibon AlkortaJanet E Del Bene
Apr 26, 2014·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Oct 21, 2014·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Dec 19, 2014·Physical Chemistry Chemical Physics : PCCP·Ibon AlkortaSławomir J Grabowski

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Citations

Nov 13, 2015·The Journal of Physical Chemistry. a·Scott A Southern, David L Bryce
Nov 18, 2015·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Mar 15, 2016·Physical Chemistry Chemical Physics : PCCP·Goar Sánchez-SanzJosé Elguero
May 27, 2015·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Aug 5, 2017·Organic & Biomolecular Chemistry·J Schmauck, M Breugst

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