Fig. 7 | Scientific Reports

Fig. 7

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

Fig. 7The alternative text for this image may have been generated using AI.

(a) Molecular structure of ETH optimized in the gas phase from the ωb97xd/6-311 + + g(d, p) method. (b) Overlay of the optimized ETH geometries in different solvents, demonstrating minimal conformational variation (RMSD < 0.03 Å between structures). The colors represent: chloroform (green), methanol (red), water (blue), and vacuum (gray). The plots were generated from Chemcraft software (version 1.8).

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