Vibrational spectroscopic studies and computational study of
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

N. R. Sheela; S. Muthu; S. Sampath Krishnan

Abstract

Vibrational spectroscopic studies and computational study of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

Author(s): N. R. Sheela, S. Muthu and S. Sampath Krishnan

The solid phase Fourier transform infrared (FTIR) and Fourier transform (FT) Raman spectral analysis of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (5CDIBTA) was carried out along with Restricted Hartree-Fock (RHF) and density functional theory (DFT) calculations (B3LYP) with the 6-31G (d, p) basis set. The thermodynamic functions of the above molecule were also performed using the RHF and DFT methods. Natural bond order analysis of the title molecule was also carried out. A detailed interpretation of the vibrational spectra of the compound has been made on the basis of the calculated potential energy distribution (PED). The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occurs within the molecule. Comparison of the observed fundamental vibrational frequencies of the molecule and calculated results by RHF and DFT methods indicates that B3LYP is best fit for molecular vibrational problems. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibration modes.

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