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| STRUCTURAL HOMO LUMO,MEP ANALYSIS AND MULLIKEN CHARGES OF THIAZOLE DERIVATIVE |
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Author Name J.PRIYAVADHANA and Dr.C.M.MAHALAKSHMI Abstract The present investigation informs a descriptive study of N-((1H-benzo[d] imidazol-2-yl) methyl) thiazol-2-amine compound, by using density functional theory at B3LYP method with 6-311++G (d,p) basis set.. To determine the energy gap and probable sites of electrophilic and nucleophilic reactivity in the 6-311++G (d,p) basis set, the HOMO-LUMO energies and MEP map were computed. This research used the electrostatic molecular potential (MEP) and electrostatic contour to understand the regions of reactivity of the this molecule. Key Words: DFT, HOMO-LUMO, MEP, Mulliken charges, Published On : 2023-04-01 Article Download : 
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