Comparison between experimental studies and DFT computed structural and spectral parameters of some dipyrromethanes

The structural and spectral properties of the previously synthesized and structurally characterized compounds: 5- methyl-5-(4-methylphenyl)dipyrromethane (1), 5-methyl-5-(4-methoxyphenyl)dipyrromethane (2) and 5-methyl-5-(4- chlorophenyl)dipyrromethane (3) are here theoretically examined by density functional theory (DFT) at B3LYP level. The geometries of isolated molecules were optimized using 6-31G + (d, p) basis set to calculate structural and spectral parameters (IR, 1H NMR, 13C NMR) of the listed compounds (1) - (3). The calculated parameters are in good agreement with experimental data. The energies of frontier orbitals (HOMO-LUMO) have also been calculated. The nature of substituents at meso- position alters the energy gaps of frontier orbitals.

Author(s): Aparna Sharma, Sangeeta Obrai and Rakesh Kumar

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