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- W4311387311 endingPage "8847" @default.
- W4311387311 startingPage "8847" @default.
- W4311387311 abstract "The hydrogen bonds properties of 2,6-difluorobenzamide, 5-hydroxyquinoline and 4-hydroxybenzoic acid were investigated by Car–Parrinello and path integral molecular dynamics (CPMD and PIMD), respectively. The computations were carried out in vacuo and in the crystalline phase. The studied complexes possess diverse networks of intermolecular hydrogen bonds (N-H…O, O-H…N and O-H…O). The time evolution of hydrogen bridges gave a deeper insight into bonds dynamics, showing that bridged protons are mostly localized on the donor side; however, the proton transfer phenomenon was registered as well. The vibrational features associated with O-H and N-H stretching were analyzed on the basis of the Fourier transform of the atomic velocity autocorrelation function. The spectroscopic effects of hydrogen bond formation were studied. The PIMD revealed quantum effects influencing the hydrogen bridges providing more accurate free energy sampling. It was found that the N…O or O…O interatomic distances decreased (reducing the length of the hydrogen bridge), while the O-H or N-H covalent bond was elongated, which led to the increase in the proton sharing. Furthermore, Quantum Theory of Atoms in Molecules (QTAIM) was used to give insight into electronic structure parameters. Finally, Symmetry-Adapted Perturbation Theory (SAPT) was employed to estimate the energy contributions to the interaction energy of the selected dimers." @default.
- W4311387311 created "2022-12-25" @default.
- W4311387311 creator A5054679216 @default.
- W4311387311 creator A5059871664 @default.
- W4311387311 date "2022-12-13" @default.
- W4311387311 modified "2023-09-26" @default.
- W4311387311 title "Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives" @default.
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- W4311387311 doi "https://doi.org/10.3390/molecules27248847" @default.
- W4311387311 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36557978" @default.