Current location: JICS Archive > Vol. 5 > No. 1 > Articles : 7

DFT, Ab initio and FT-IR Studies of the Structure of Sulfonamide Triazenes

H.A. Dabbagh^a,*, A. Teimouri^b, R. Shiasi^a and A. Najafi Chermahini^c

^aDepartment of Chemistry, Isfahan University of Technology, 8415483111, Isfahan, Iran
^bPayame Noor University, Isfahan, Iran
^cDepartment of Chemistry, Yasouj University, Yasouj, Iran

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.

Keywords: Triazenes, Sulfonamide, Vibrational frequencies, Visible, DFT, Ab initio