Synthesis, molecular structure and computational study of (Z)-2-((E)-4-nitrobenzylidene)hydrazone)-1,2-diphenylethan-1-one

ELMACI G., AKTAN E., SEFEROĞLU N., HÖKELEK T., SEFEROĞLU Z.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1099, ss.83-91, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1099
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.molstruc.2015.06.041
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.83-91
  • Anahtar Kelimeler: Monohydrazone, Azomethine, Crystal structure, DFT calculation, TD-DFT, SQM, DENSITY-FUNCTIONAL THEORY, METAL-COMPLEXES, RAMAN-SPECTRA, SCHIFF-BASE, EPOXIDATION, EXCHANGE
  • Gazi Üniversitesi Adresli: Evet

Özet

A new benzilmonohydrazone, (2)-2-((E)-4-nitrobenzylidene)hydrazone)-1,2-diphenylethan-l-one (BMH) has been synthesized for the first time. It was characterized by UV-vis, FT-IR, FT-Raman, H-1/C-13 NMR and mass spectrometry techniques. Molecular structure of the title compound was determined by single crystal X-ray diffraction study. In addition, molecular structure of BMH was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in triclinic, space group P-1. Furthermore, chemical calculations employing density functional theory (DFT) method were performed to study the structural and spectroscopic properties of BMH, and the results were compared with the experimental findings. (C) 2015 Elsevier B.V. All rights reserved.