Molecular structure, vibrational investigation of 2-chloro-α-α-α-trifluoro-3,5-dinitrotoluene using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) and UV–Vis absorption spectra in organic solvents: A IEF-PCM/TD-DFT study

• The effect of solvent polarity on the optimized structure is studied by DFT theory.
• The solvation influence on the geometrical parameters, atomic charges and HOMO–LUMO energies was estimated.
• Variation of dipole moment and charges on atoms in the solvents are studied.

Theoretical Spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra. The effect of solvent polarity on the optimized structure is studied by the density functional theory calculation (LSDA, B3LYP, B3PW91 and MPW1PW91 with 6-311++G(d,p)) in gas phase and selected solvents benzene (non-polar solvent), tetrahydrofuran THF (polar aprotic solvent), DMSO, Methanol (polar solvent) and water (protic solvent). In addition variation of dipole moment and charges on atoms in the solvents are studied. With the help of TD-DFT study, the electrostatic effects of different solvents and the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated in gas phase, reverling the correlations between standard heat capacities (C), standard entropies (S), standard enthalpy (H) and vibrational and rotational temperatures.The solvation influence on the geometrical parameters, atomic charges and HOMO–LUMO energies was estimated with the use of PCM method. The presence of solvent did not alter these parameters, but affected the orbital energies. The aggregation phenomena were studied with dimer and trimer structure of the title compound.

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