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

O. Unsalan, B. Szolnoki, A. Toldy, G. Marosi

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)110-115
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume98
DOIs
Publication statusPublished - Dec 2012

Fingerprint

phosphoric acid
Spectral density
Phosphoric acid
Density functional theory
Fourier transforms
retardants
Flame Retardants
density functional theory
Infrared radiation
flame retardants
Flame retardants
crosslinking
Potential energy
Crosslinking
Phosphorus
Ground state
Amines
Fourier transform infrared spectroscopy
phosphorus
vibration mode

Keywords

  • DFT
  • Flame retardant
  • FTIR
  • N,N′,N″-tris(2-aminoethyl)- phosphoric acid triamide
  • TEDAP

ASJC Scopus subject areas

  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Analytical Chemistry
  • Spectroscopy

Cite this

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title = "FT-IR spectral, DFT studies and detailed vibrational assignment on N,N′,N″-tris(2-aminoethyl)-phosphoric acid triamide",
abstract = "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.",
keywords = "DFT, Flame retardant, FTIR, N,N′,N″-tris(2-aminoethyl)- phosphoric acid triamide, TEDAP",
author = "O. Unsalan and B. Szolnoki and A. Toldy and G. Marosi",
year = "2012",
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T1 - FT-IR spectral, DFT studies and detailed vibrational assignment on N,N′,N″-tris(2-aminoethyl)-phosphoric acid triamide

AU - Unsalan, O.

AU - Szolnoki, B.

AU - Toldy, A.

AU - Marosi, G.

PY - 2012/12

Y1 - 2012/12

N2 - 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.

AB - 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.

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KW - N,N′,N″-tris(2-aminoethyl)- phosphoric acid triamide

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