Vibrational Spectral Studies and Electronics Properties of Non-Linear Optical Heterocyclic Compound 3-Amino Pyrazole – DFT Study
3-Amino Pyrazole (3AP) is used as the remedial agent for the cure of cancer and cell proliferative disorders. In the present communication vibrational frequencies and the structural properties of 3AP have been investigated using Density Functional Theory (DFT) employing B3LYP exchangecorrelation with high level basis set 6-311++G (d, p). The FT-IR Liquid phase (4000-400cm-1) and […]