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Original Articles Open Access
Quantum mechanical calculations of different energies components of indole in ground state were carried out by DFT method, in isolated state and in various solvents to study the effects of solvents on various energy components. The solvation energy, chemical potential, hardness, electrophilicity of indole were calculated with the help of computed HOMO-LUMO gap of indole in different solvents in ground state. The plots of energy components and thermodynamic parameters against the dielectric constant of the corresponding solvents were found to be polynomial of higher order.
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Author(s): K K Srivastava Shubha Srivastava Md Tanweer Alam and Rituraj
DFT, Ground state, indole, energy components, HOMO, LUMO, solvation energy, dielectric constants., energy components