Structural analysis and Fourier transform infrared and Raman spectra of dibutoxyphosphoryl benzylisothiourea

Abstract

A structural analysis for dibutoxyphosphoryl benzylisothiourea (DBBT) was carried out by mass spectrometry, 1H NMR, 13C NMR, infrared and Raman spectroscopy. The Fourier transform infrared and Fourier transform Raman spectra of liquid of DBBT were carried out with the purpose of studying the tautomerism (structures I and II) and the behavior of the more polar absorption’s bands in different solvents, i.e., absorption’s of the PO and CN bands. The results suggest the existence of tautomerism in the pure (liquid) compound and in solution of CHCl 3, CH 2Cl 2, CHBr 3, and THF, C 2H 4Cl 2 and C 2H 4Br 2. The solvent interaction with the PO band was characterized by the presence of a new band in the region of the OH absorption. A vibrational assignment of the IR bands and Raman shifts was done and is proposed in this paper.