G. Sundararajan, D. Rajaraman, S. Bharanidharan, K. Krishnasamy, Synthesis, Spectral and Computational Studies of some 2-(2-(3-Methyl-2,4-Diphenyl-3-Azabicyclo[3.3.1]Nonan-9-Ylidene)Hydrazinyl)Benzo[d]Thiazole Derivatives, ILCPA Volume 61, International Letters of Chemistry, Physics and Astronomy (Volume 61)
https://www.scipress.com/ILCPA.61.28
Abstract:
    A series of some 2-(2-(3-methyl-2,4-diphenyl-3-azabicyclo [3.3.1] nonan-9-ylidene) hydrazinyl) benzo [d] thiazole derivatives 11-14 have been synthesized using acetic acid as the catalyst. All the synthesized compounds were characterized by FT-IR, <sup>1</sup>H <sup>13</sup>C NMR and HSQC spectral analysis. The molecular modelling was carried out for compound 11 by Gaussian 03W package and its HOMO–LUMO, Mulliken atomic charges, Molecular electrostatic potential (MEP), Hyperpolarizability, Thermodynamic propeties and Natural bond orbital (NBO) analysis were discussed<i></i>
Keywords:
    2-Hydrazinobenzothiazole, Bicyclic Piperidones, HOMO-LUMO, NLO