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

SANCAK, KEMAL; ÜNVER, YASEMİN; Tanak, Hasan; DEĞİRMENCİOĞLU, İSMAİL; Dugdu, Esra; Er, Mustafa; Isyik, Samil

doi:10.1007/s10847-009-9714-7

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

Atıf İçin Kopyala

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

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

Yayın Türü: Makale / Tam Makale
Cilt numarası: 67
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
Sayfa Sayıları: ss.325-334
Karadeniz Teknik 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.