N. Santhi, K.R. Sankaran, Synthesis of N′-(5-Arylazosalicylidene)Nicotinohydrazide - Characterization and DFT Analysis, ILCPA Volume 60, International Letters of Chemistry, Physics and Astronomy (Volume 60)
https://www.scipress.com/ILCPA.60.129
Abstract:
    Novel organic compounds N′-(5-arylazosalicylidene) nicotinohydrazide (3) and their derivatives (4 and 5) were synthesized and their structures were elucidated and confirmed by the spectral techniques like IR, <sup>1</sup>H, <sup>13</sup>C and 2D NMR. The stable configuration of the above structures achieved theoretically using DFT method with the 6-31G(d,p) chosen level of basis set. Molecular orbital properties like HOMO, LUMO, MEP were analyzed and reported. The topological properties behavior of atoms in molecules were studied using AIM and NBO analysis which reveals the presence of bonding, ring formation and hydrogen bonding in the compounds. Finally the electrical properties like dipolemoment, polarizability, hyperpolarizability have been studied using DFT at the same level of basis set and provides information about material science applications of the above synthesized compounds.
Keywords:
    DFT, HOMO-LUMO, MEP, Nicotinohydrazide