Structure characterization of [N -Phenylamino(2-boronphenyl)- R -methyl]phosphonic acid by vibrational spectroscopy and density functional theory calculations

Abstract

We present the first Fourier-transform infrared absorption (FT-IR) and Fourier-transform Raman (FT-Raman) analysis of vibrational structure of [N-phenylamino(2-boronphenyl)-R-methyl]phosphonic acid ([PhN-(2-PhB(OH) 2)-R-Me]PO3H2). Assignments of experimental wavenumbers are based on performed theoretical calculations using density functional theory (DFT). Theoretical calculations show that the most stable structure of the investigated molecule is dimer in cis-trans conformation created by a pair of intermolecular hydrogen bonds between the boron hydroxyl groups of two monomers. © 2014 Natalia Piergies and Edyta Proniewicz.