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Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   MARCH 2008 , Volume 5 , Number 1; Page(s) 74 To 82.
 
Paper: 

DFT, AB INITIO AND FT-IR STUDIES OF THE STRUCTURE OF SULFONAMIDE TRIAZENES

 
 
Author(s):  DABAGH H.A.*, TEYMOURI A., SHIASI R., NAJAFI CHERMAHINI A.R.
 
* DEPARTMENT OF CHEMISTRY, ISFAHAN UNIVERSITY OF TECHNOLOGY, 8415483111, ISFAHAN, IRAN
 
Abstract: 

We present an in-depth investigation of the structural, infrared spectra and visible spectra of various triazenes with a sulfonamide moiety. The preparation of 4-sulfonyl amide benzenediazonium chloride with cyclic amines of various ring sizes (pyrrolidine, piperidine, 4-methylpiperidine, N-methylpiperazine, morpholine and hexamethyleneimine) are theoretically investigated using the density functional theory (DFT) and Hartree-Fock (HF) levels of theory with the standard 6-31G* basis set. The calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from solid-phase FT-IR spectra are assigned modes based on the results of the theoretical calculations. The UV-Vis spectrum of each compound is measured in various solvents with a wide range of polarity to examine the role of solvent chemistry on observed spectral changes. The calculated spectra are in good agreement with the experimental spectra.

 
Keyword(s): TRIAZENES, SULFONAMIDE, VIBRATIONAL FREQUENCIES, VISIBLE, DFT, AB INITIO
 
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