Quantum Mechanical Descriptors of Indazole-Containing Derivatives Using the DFT Method
Authors: H. Essassaoui, M. El idrissi, R. Bouhdadi, M. Echajia, A. Zeroual, A. Tounsi, M. Mbarki
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Indazole-containing derivatives represent one of the most important heterocycles in drug molecules. Diversely substituted indazole derivatives bear a variety of functional groups and display versatile biological activities; hence, they have gained considerable attention in the field of medicinal chemistry. In this paper, 1H-Indazole and 2H- indazole are optimized by B3LYP/6-311G (d,p) level of theory and ionization potential (IP), electron affinity (EA), and other MDs are determined. Further, non-linear optical (NLO) descriptors such as dipole moment (DM) and polarizability (α) are also determined.