FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach

Sett Y., Sreenivasa S., Dogan H., Manojkumar K. E., Suchetan P. A., UCUN F.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.127, ss.122-130, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 127
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.02.069
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.122-130
  • Anahtar Kelimeler: FT-IR, Laser-Raman, DFT, Vibration, Pyrrole, MOLECULAR-STRUCTURE, VIBRATIONAL ANALYSIS, AB-INITIO, HOMO-LUMO, 1ST-ORDER HYPERPOLARIZABILITY, SPECTROSCOPIC PROPERTIES, SUBSTITUTED BENZENES, ENERGY DISTRIBUTION, THEORETICAL DFT, ACID
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.