Krestyaninov M.A.

PROTON TRANSFER IN PHOSPHORUS-CONTAINING ACID–N,N-DIMETHYLFORMAMIDE SYSTEM WITH GLANCE OF ENVIRONMENT

Proton transfer processes in the molecular and ion-molecular complexes of phospho-rus acids (phosphoric H3PO4, phosphorous H3PO3, methylphosphonic СН3Н2РО3) with N,N-dimethylformamide (DMF) was studied. The potential energy surface (PES) for proton trans-fer was studied using the B3LYP/6-31++G(d,p) level of theory, and the solvent effect (here DMF) on the PES was included using the conductor polarized continuum model (CPCM). For all cases, the energy profile for proton transfer represents a double well curve, if inter-molecular O…Odistance for the hydrogen bond considered has a fixed length equal to 2.7 Å. The solvent effect favors a proton transfer in the molecular complexes, but no shift of the equilibrium towards ionic pairs is observed. As a result, the energy values associated with proton transfer are significantly reduced in comparison with those found for the gas phase.

2016, Т. 59, № 6, Стр. 37-43
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