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

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

The title compound has been synthesized via reaction of 4-nitroaniline and 4-chloroaniline. The structure was determined and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR and X-ray crystallography. [Display omitted] ► Title compound was synthesized and characterized by using...

Full description

Saved in:
Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 90; pp. 193 - 201
Main Authors: Fereyduni, E., Rofouei, M.K., Kamaee, M., Ramalingam, S., Sharifkhani, S.M.
Format: Journal Article
Language:English
Published: England Elsevier B.V 01-05-2012
Subjects:
1-(4-Chlorophenyl)-3-(4-nitrophenyl)triazene
Crystal structure
Crystallization
DFT
Magnetic Resonance Spectroscopy
Models, Chemical
Models, Theoretical
Molecular Structure
Nitro Compounds - chemistry
NMR
Quantum Theory
Raman
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Thermodynamics
Triazenes - chemistry
Triazines - chemistry
Vibration
IR
NMR
Raman
DFT
1-(4-Chlorophenyl)-3-(4-nitrophenyl)triazene
Crystal structure
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The title compound has been synthesized via reaction of 4-nitroaniline and 4-chloroaniline. The structure was determined and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR and X-ray crystallography. [Display omitted] ► Title compound was synthesized and characterized by using IR, Raman, NMR and X-ray. ► Vibrational wavenumbers and NMR have been calculated with B3LYP level. ► The chemical shifts calculated by the Gaussian and ACD/NMR programs. ► Some physico-chemical properties (logP, hydrophobicity,…) were also calculated using three commercially available programs. 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 logP, hydrophobicity, …) were also calculated using three commercially available programs.
ISSN:1386-1425
1873-3557
DOI:10.1016/j.saa.2012.01.032