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Journal of Spectroscopy
Volume 2014 (2014), Article ID 247237, 8 pages
http://dx.doi.org/10.1155/2014/247237
Research Article

Structure Characterization of [N-Phenylamino(2-boronphenyl)-R-methyl]phosphonic Acid by Vibrational Spectroscopy and Density Functional Theory Calculations

1Faculty of Chemistry, Jagiellonian University, Ulice Ingardena 3, 30-060 Krakow, Poland
2Faculty of Foundry Engineering, AGH University of Science and Technology, Ulice Reymonta 23, 30-059 Krakow, Poland

Received 2 September 2013; Accepted 23 November 2013; Published 23 January 2014

Academic Editor: Yizhuang Xu

Copyright © 2014 Natalia Piergies and Edyta Proniewicz. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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.