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Theoretical study of the effects of solvents on energy components of -acceptor-1,3,5-trinitrobenzene | Abstract
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Abstract

Theoretical study of the effects of solvents on energy components of -acceptor-1,3,5-trinitrobenzene

Author(s): K. K. Srivastava, Shubha Srivastava, Md. Tanweer Alam and Rituraj

Quantum mechanical calculations of different energies components of 1,3,5-trinitrobenzene (TNB) 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 picric acid were calculated with the help of computed HOMO-LUMO gap of picric acid 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. The 3D plot of HOMO-LUMO of TNB and dielectric constants of various solvents in ground state reveals that LUMO of TNB is more affected than that of HOMO by change in the dielectric constant of the solvent