The synthesis of some new imidazole and triazole derivatives: crystal Structure and DFT-TDDFT investigation on electronic structure

SANCAK K., ÜNVER Y., Tanak H., DEĞİRMENCİOĞLU İ., Dugdu E., Er M., ...Daha Fazla

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, cilt.67, sa.3-4, ss.325-334, 2010 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 67 Sayı: 3-4
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s10847-009-9714-7
  • Dergi Adı: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Index Chemicus (IC)
  • Sayfa Sayıları: ss.325-334
  • Anahtar Kelimeler: 1, 2, 4-triazoles, Imidazole, DFT calculations, UV-Vis, X-ray crystallography, TEMPERATURE IONIC LIQUIDS, SALTS
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A series of new N'-3-(1H-imidazol-1-yl)propylcarbamoyl-4-halogenebenzo hydrazonate (3a-b) were obtained by reaction Ethyl 2-((4-halogene phenyl) (ethoxy) methylene) hydrazinecarboxylate (1) and N-(3-aminopropyl)imidazole (2) at 120-140 A degrees C. Compounds (4a-b) were obtained by the reaction compound 1 and N-(3-aminopropyl)imidazole (2) at 160-180 A degrees C. The structures of compounds 3,4 have been inferred through UV-Vis, IR, H-1/C-13 NMR, mass spectrometry, elemental analyses, and X-ray crystallography. DFT level 6-31G (d) calculations provided structural information. The electronic structure of compound 3a has been studied by DFT level 6-31G (d) calculations using the X-ray data. The results are accordance with X-ray data.