Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

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Sarikaya E. K., Dereli O., Erdoğdu Y., Gulluoglu M. T.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1049, ss.220-226, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1049
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.molstruc.2013.06.026
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.220-226
  • Anahtar Kelimeler: 7-Ethoxycoumarin, Molecular structure, FT-IR, FT-Raman, DFT, Vibrational spectra, QUANTUM-CHEMICAL INVESTIGATIONS, FT-RAMAN SPECTRA, IR, COMPUTATIONS, COUMARIN, NMR, DFT
  • Gazi Üniversitesi Adresli: Hayır

Özet

In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated vibrational frequences were analyzed and compared with experimental results. Characteristic vibrational bands of the pyrone ring, methylene and CO groups have been identified. (c) 2013 Elsevier B.V. All rights reserved.