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

Quantum mechanical calculations of different energi es components of 1,3,5-trinitrobenzene (TNB) in gro und 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 phardness, electrophilicity of picric acid were calculated with the help of computed HOMO-LUMO gap of picric acid in different solvents in ground sta te .The plots of energy components and thermodynamic parame ters against the dielectric constant of the corresp onding solvents were found to be polynomial of higher orde r. The 3D plot of HOMO-LUMO of TNB and dielectric constants of various solvents in ground state revea ls that LUMO of TNB is more affected than that of H OMO by change in the dielectric constant of the solvent Keyword: DFT, Ground state, TNB, energy components, HOMO, LUMO, solvation energy, dielectric constants.