Electronic structure, molecular electrostatic potential and hydrogen bonding in DMSO–X complexes (X = ethanol, methanol and water)

In the present work, we have studied the electronic structure, molecular electrostatic potential (MEP) and hydrogen bonding in DMSO–ethanol, DMSO–methanol and DMSO–water complexes by employing the MP2 method. Different conformers were simulated on the basis of possible binding sites guided by molecular electrostatic potential topology. The stronger hydrogen bonded interaction lowers the energy of the conformer. Molecular electron density topology and natural bond orbital analysis were used to explain the strength of interactions. Experimental vibrations are also compared with the calculated normal vibrations. Blue shift is predicted for SC vibration in experimental and theoretical spectra as well. Molecular electrostatic potential and topology are used to understand the interaction strength of the conformer.

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► In this study, we have studied the electronic structure, molecular electrostatic potential (MEP) and hydrogen bonding in DMSO–Ethanol, DMSO–Methanol and DMSO–Water complexes by employing the MP2 method.
► Different conformers were simulated on the basis of molecular electrostatic potential topology.
► The stronger hydrogen bonded interaction lowers the energy of the conformer.
► MEP, Molecular electron density topology and natural bond orbital analysis were used to explain the strength of interactions.
► Experimental vibrations are also compared with the calculated normal vibrations.