Quantum-chemical studies of dimethylformamide 1 : 1 complexes with phosphoric acid

Abstract

The structures of two phosphoric acid conformations, dimethylformamide (DMFA), four protonated DMFA forms, and nine DMFA-H 3 PO 4 complexes in which the proton acceptor is a oxygen or nitrogen atom of the DMFA molecule are optimized by DFT/B3LYP using the 6-31++G( d, p ) basis set. The structural changes in DMFA that occur upon its protonation are discussed. The stabilization energy and transferred charge values upon the formation of a hydrogen bond are calculated for all of the studied complexes by means of NBO analysis. The potential energy surface is scanned to study the possibility of proton transfer.