Vibrational spectroscopic (FT-IR, FT-Raman, H-1 NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole

Bhagyasree J. B., Varghese H. T., Panicker C. Y., Samuel J., Van Alsenoy C., BOLELLİ K., ...Daha Fazla

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.102, ss.99-113, 2013 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 102
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.saa.2012.09.032
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.99-113
  • Anahtar Kelimeler: FT-IR, Fr-Raman, Benzoxazole, Hyperpolarizability, NBO, TOPOISOMERASE-II INHIBITORS, AB-INITIO CALCULATIONS, ANTIMICROBIAL ACTIVITY, SUBSTITUTED NITROBENZENES, HETEROATOM DERIVATIVES, HETEROCYCLIC-COMPOUNDS, BENZAZOLE DERIVATIVES, MOLECULAR-STRUCTURES, BENZENE DERIVATIVES, DFT CALCULATIONS
  • Ankara Üniversitesi Adresli: Evet

Özet

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 5-nitro-2-(4-nitrobenzyl) benzoxazole have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations was done using GAR2PED program. The energy and oscillator strength calculated by time dependent density functional theory almost compliments with experimental findings. Gauge-including atomic orbital H-1 NMR chemical shifts calculations were carried out by using B3LYP functional with 6-31G(*) basis set. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization have been analyzed using NBO analysis. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported. The calculated geometrical parameters are in agreement with that of similar derivatives. (C) 2012 Elsevier B.V. All rights reserved.