کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235620 1495270 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
FT-IR spectral, DFT studies and detailed vibrational assignment on N,N′,N″-tris(2-aminoethyl)-phosphoric acid triamide
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
FT-IR spectral, DFT studies and detailed vibrational assignment on N,N′,N″-tris(2-aminoethyl)-phosphoric acid triamide
چکیده انگلیسی

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.

Optimized geometric structure of TEDAP.Figure optionsDownload as PowerPoint slideHighlights
► TEDAP is an important compound which is used as flame retardant.
► Structure was analyzed by FTIR spectroscopy and ab initio calculations by using DFT(B3LYP) functional with 6-311++G(d,p) set.
► Results are in consistent with the theoretical calculations.
► Possible Hydrogen bonding properties were also discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 98, December 2012, Pages 110–115
نویسندگان
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