Synthesis and DFT calculation on novel derivatives of Bis (indolyl) methanes

•Two novel Bis (indolyl) methane derivatives synthesized and characterized.•The structure and geometric parameters of compounds reported.•HOMO and LUMO energies, applied for prediction antibacterial properties.•The IR and 1H NMR spectra were predicted by DFT calculations.•The theoretical data show good agreement with the experimental ones.

Bis (indolyl) methane derivatives are an important class of biomolecules and heterocyclic scaffold of organic compounds. To extension novel Bis (indolyl) methane derivatives, two new aldehydes have been applied. In order to structural investigation, the optimized geometry, total energy, potential energy surface and vibrational wavenumbers of Bis (indolyl) methanes have been determined using DFT/B3LYP method with 6-31G (d) basis set. A complete vibrational assignment is provided for the observed IR spectra of Bis (indolyl) methanes. These methods are proposed as a tool to be applied in the structural characterization of Bis (indolyl) methanes. The isotropic chemical shift computed by 1H and 13C NMR chemical shifts of the Bis (indolyl) methanes, calculated using the GIAO method, shows good agreement with experimental observations. The calculated HOMO and LUMO with frontier orbital gap are presented in order to predict antibacterial properties.

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