Single crystal structure, spectroscopic (FT-IR, FT-Raman, ¹H NMR, ¹³C NMR) studies, physico-chemical properties and theoretical calculations of 1-(4-chlorophenyl)-3-(4-nitrophenyl)triazene

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• 作者：E. Fereyduni^a ; ^{e_fereyduni@yahoo.com} ; M.K. Rofouei^b ; M. Kamaee^c ; S. Ramalingam^d ; S.M. Sharifkhani^b
• 关键词：1-(4-Chlorophenyl)-3-(4-nitrophenyl)triazene ; IR ; Raman ; NMR ; Crystal structure ; DFT
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：May, 2012
• 卷：90
• 期：Complete
• 页码：193-201
• 文件大小：1165 K

摘要

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameteres (FT-IR, FT-Raman, ¹H NMR, ¹³C NMR) of 1-(4-chlorophenyl)-3-(4-nitrophenyl)triazene, CNT. The optimized geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were obtained at the B3LYP/6-311++G(d,p) level of theory and thermodynamic functions were calculated at the same level. A detailed interpretation of the Infrared, Raman and NMR spectra of the compound was reported as well. Analysis of experimental NMR chemical shifts was supported by quantum chemical calculations and HOSE code fragment based prediction tool (ACD/NMR). The theoretical results showed an excellent agreement with the experimental values. The physico-chemical properties (such as log P, hydrophobicity, 鈥? were also calculated using three commercially available programs.