Experimental and Theoretical Studies, Spectral (FT-IR, NMR) and NBO Analysis of 4-(3-2,4-Dichlorophenyl)Triaz-1-enyl) Benzamide

Document Type : Research Article

Authors

1 College of Engineering, University of Tehran, Tehran, I.R. IRAN

2 Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, I.R. IRAN

3 Department of Chemistry, Mianeh Branch, Islamic Azad University, Mianeh, I.R. IRAN

4 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN

Abstract

Abstract-4-(3-(2,4-Dichlorophenyl)triaz-1-enyl)benzamide, CTB, was synthesized and characterized using IR and NMR (1H and 13C) spectroscopy. The optimized geometry, vibrational wave numbers, 1H and 13C chemical shift values and NBO parameters of CTB were computed with Density Functional Theory (DFT/PBE1PBE) and Hartree-Fock (HF) methods using 6-311+G(2d,p) basis set. The harmonic vibrational wavenumbers were calculated and their scaled values were compared with the experimental FT-IR spectrum. A detailed interpretation of the NMR spectra of CTB was reported. The calculated data are in reasonably good agreement with the experimental measurements. Moreover, the logP value and thermodynamic properties were estimated with ChemBioOffice Ultra 11.0, ACD/LogP and ALOGPS programs. The NBO analysis was carried out for CTB.

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