K. D. Singh

Electronic structure and spectroscopic behavior of methisazone using DFT TDDFT and NBO analysis

A detailed quantum-chemical investigation of methisazone (MSZ) has been performed using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to elucidate its structural, electronic, and spectroscopic properties. The molecular geometry was optimized at the B3LYP/6-31G level in the gas phase, and the absence o...