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• Table S1 giving the DFT calculated energies of 2-substituted benzoic acids 1–11 in all conformations, population of conformers, important bond lengths and bond angles; Table S2 giving the DFT energies of twisted structures of some 4-substituted benzoic acids with a fixed dihedral angle and Table S3 giving the IR spectral data of those 2-substituted benzoic acids in which a H-bond may be present
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