Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

SERT Y., Singer L. M., Findlater M., Dogan H., ÇIRAK Ç.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.128, ss.46-53, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 128
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.02.114
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.46-53
  • Anahtar Kelimeler: FT-IR spectra, HOMO-LUMO, Vibrational study, Thiophene, AB-INITIO HF, DENSITY-FUNCTIONAL COMPUTATIONS, MOLECULAR-STRUCTURE, RAMAN SPECTRA, NBO ANALYSIS, CONFORMATIONAL-ANALYSIS, ENERGY DISTRIBUTION, LUMO ANALYSIS, HOMO, HYPERPOLARIZABILITY
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm(-1)) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted. (C) 2014 Elsevier B.V. All rights reserved.