Hydrogen bonds are one of the most important non-covalent interactions in chemistry, in this sense, the evaluation of the presence of hydrogen bonds is very important. In this work, we explore the nature of the hydrogen bonds in five organic compounds with pharmaceutical applications using the Atoms in Molecules (AIM) theory to explore the strength of hydrogen bonds in terms of electron density and the Laplacian. In addition, we have performed the calculations of the CVB index and performing an NCI analysis. All calculations were performed with the Orca-4.2.1 software at the B3LYP-D3/6-31+G(d,p) level and analyzed with the Multiwfn-3.8 software. The critical point obtained with the AIM theory have revealed the presence of both intra and intermolecular hydrogen bonding, which are correlated with the obtained through NCI analysis. It was observed that the electron density decreases as the hydrogen bond length increases. Finally, the CVB indices for all compounds at the hydrogen bonds are negative which indicate a hydrogen bond more strength.

Exploring the hydrogen bond type interactions in organic compounds with pharmaceutical properties using molecular simulation method

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