Fig. 8 | Scientific Reports

Fig. 8

From: Experimental and computational analyses for elucidation of structural, electronic, thermal, and vibrational properties of ethionamide crystal

Fig. 8The alternative text for this image may have been generated using AI.

EPM of ETH in vacuum, methanol, chloroform, and water mapped on electron density surface using the DFT functional ωb97xd/6-311 + + g(d, p). The plots were generated from Chemcraft software (version 1.8). The spatial distribution of the electrostatic potential is qualitatively similar across solvents due to the limitations of the IEFPCM model, which does not induce specific solute-solvent reorganization.

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