The spectroscopic, NMR analysis of 1-(2,6-Dichloro-4-nitrophenyl)-5-amino-4-cyanopyrazole by ab initio HF and density functional methods

Abstract

Quantum chemistry calculations have been performed by using Gaussian03 program to compute optimized geometry, harmonic vibrational frequency. Atomic charges at HF/6-31G(d, p), B3LYP/6-31G(d, p) and B3LYP/6-311++G(d, p) levels for 1-(2,6-Dichloro-4-nitrophenyl)-5-amino-4-cyanopyrazole (C₁₀H₁₀Cl₂N₅O₂) in the ground state are also calculated. The research shows that the presence of strong hydrogen bonding in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for FT-IR spectra of the title compound have been constructed. In addition, the ¹³C NMR and other molecular properties are further investigated.