FT-IR spectral, DFT studies and detailed vibrational assignment on N,N ',N ''-tris(2-aminoethyl)-phosphoric acid triamide

Structure of N,N',N ''-tris(2-aminoethyl)-phosphoric acid triamide (TEDAP), which is a phosphorus-containing reactive amine crosslinking agent and flame retardant material as well, identified by Fourier transform infrared (FT-IR) spectroscopy and quantum chemical calculations. The FT-IR spectrum of TEDAP, being a recently synthesized new compound, has been recorded in the 4000-650 cm(-1) region for the first time. The molecular geometry and vibrational wavenumbers of the compound in its ground state have been calculated by using Density Functional Theory (DFT) using B3LYP functional with 6-311++G(d,p) basis set. All calculations were performed with Gaussian09 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Furthermore, assignments of each vibrational mode were interpreted in terms of potential energy distributions (PED) in detail. (C) 2012 Elsevier B.V. All rights reserved.