Quantum mechanical and spectroscopic (FT-IR, FT-Raman, H-1 NMR and UV) investigations of 5-nitro-2-phenylbenzoxazole

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

JOURNAL OF MOLECULAR STRUCTURE, cilt.1063, ss.16-29, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1063
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.molstruc.2014.01.018
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.16-29
  • Anahtar Kelimeler: FT-IR, FT-Raman, Benzoxazole, Hyperpolarizability, PED, Antimicrobial, AB-INITIO CALCULATIONS, VIBRATIONAL-SPECTRA, DFT CALCULATIONS, HETEROATOM DERIVATIVES, REVERSE-TRANSCRIPTASE, CHEMICAL CALCULATIONS, BENZOXAZOLE, INHIBITOR, UK-1, 2,4-DINITROPHENYLHYDRAZINE
  • Ankara Üniversitesi Adresli: Evet

Özet

The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 5-nitro-2-phenylbenzoxazole have been investigated experimentally and theoretically. The energy and oscillator strength calculated by Time Dependent Density Functional Theory results almost compliments with experimental findings. Gauge-including atomic orbital H-1-NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer with in the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. molecular electrostatic potential was performed by the DFT method and the infrared intensities and Raman activities are also been reported. Fist hyperpolarizability is calculated in order to find its role in nonlinear optics. Antimicrobial properties indicated that the title compound possessed a broad spectrum activity against the tested Gram-positive, Gram-negative bacteria. (C) 2014 Elsevier B.V. All rights reserved.