5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones: Synthesis, spectroscopic characterization, crystal structure and a comparison of theoretical and experimental IR results by DFT calculations

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

doi:10.1016/j.molstruc.2009.07.045

5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones: Synthesis, spectroscopic characterization, crystal structure and a comparison of theoretical and experimental IR results by DFT calculations

Atıf İçin Kopyala

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

JOURNAL OF MOLECULAR STRUCTURE, cilt.936, ss.46-55, 2009 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 936
Basım Tarihi: 2009
Doi Numarası: 10.1016/j.molstruc.2009.07.045
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.46-55
Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

The synthesis and structural properties of novel compounds, 5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones (3a-c) have been described. These products were obtained by the reaction of ethyl 2-[1-ethoxy-2-(phenyl or substituted phenyl)ethylidene]hydrazinecarboxylates (1) and N-(3-aminopropyl)imidazol (2). The structures of compounds 3a-c 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,p) calculations provided structural information and IR data that were in good agreement with experimental results for compound 3a. Additionally, the electronic structure of compound 3a has been studied by DFT level 6-31G*(d,p) calculations using the X-ray data. (C) 2009 Elsevier B.V. All rights reserved.