Synthesis of pyrazole derivatives and their spectroscopic properties investigated using both experimental and theoretical approaches

Pyrazoles are unique ligands that have attracted significant research attention due to extensive use of their derivatives in transition metal coordination chemistry. Two pyrazole (pz) derivatives bpzm and bpza were synthesised and their structures are distinguished from the precursor pz using spectroscopic analysis. Many of the functional groups in these ligands are found to be Raman active, which also helps in their spectroscopic elucidation. The electronic, spectroscopic and conductivity properties of pz, bpzm, bpza and bpzpya were further studied using DFT methods. The computed values obtained from techniques such as IR, H-1-NMR, C-13-NMR and UV were found to be highly correlated with the experimental values. Many of the computed properties like the dipole, band gap, hyperpolarizability and reactivity are in the order of bpzpya > bpza > bpzm > pz. The possible application of the ligands can be predicted from the correlation of *N atomic properties with molecular properties of the ligands.