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Article

Insights into the Effect of Charges on Hydrogen Bonds

by
Andrea Chimarro-Contreras
1,2,
Yomaira Lopez-Revelo
3,
Jorge Cardenas-Gamboa
1,4 and
Thibault Terencio
1,2,*
1
School of Chemical Sciences and Engineering, Yachay Tech University, Urcuqui 100115, Ecuador
2
CATS Research Group, Yachay Tech University, Urcuqui 100115, Ecuador
3
School of Physical Sciences and Nanotechnology, Yachay Tech University, Urcuqui 100115, Ecuador
4
Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2024, 25(3), 1613; https://doi.org/10.3390/ijms25031613
Submission received: 1 August 2023 / Revised: 27 August 2023 / Accepted: 4 September 2023 / Published: 28 January 2024
(This article belongs to the Special Issue Recent Advances in Hydrogen Bonding)

Abstract

Previous computational and experimental studies showed that charges located at the surroundings of hydrogen bonds can exert two opposite effects on them: rupture or strengthening of the hydrogen bond. This work aims to generalize the effect of charges in different hydrogen-bonded systems and to propose a coherent explanation of this effect. For these purposes, 19 systems with intra- and intermolecular hydrogen bonds were studied computationally with DFT. The FT-IR spectra of the systems were simulated, and two energy components of the hydrogen bond were studied separately to determine their variation upon the presence of a charge: charge transfer and molecular overlap. It was determined that either the breaking or strengthening of the hydrogen bond can be favored one over the other, for instance, depending on the heteroatom involved in the hydrogen bond. In addition, it is showed that the strengthening of the hydrogen bond by the presence of a charge is directly related to the decrease in charge transfer between the monomers, which is explained by an increase in molecular overlapping, suggesting a more covalent character of the interaction. The understanding of how hydrogen bonds are affected by charges is important, as it is a key towards a strategy to manipulate hydrogen bonds at convenience.
Keywords: hydrogen bond; charge; spectroscopic variations; charge transfer; molecular overlap hydrogen bond; charge; spectroscopic variations; charge transfer; molecular overlap

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MDPI and ACS Style

Chimarro-Contreras, A.; Lopez-Revelo, Y.; Cardenas-Gamboa, J.; Terencio, T. Insights into the Effect of Charges on Hydrogen Bonds. Int. J. Mol. Sci. 2024, 25, 1613. https://doi.org/10.3390/ijms25031613

AMA Style

Chimarro-Contreras A, Lopez-Revelo Y, Cardenas-Gamboa J, Terencio T. Insights into the Effect of Charges on Hydrogen Bonds. International Journal of Molecular Sciences. 2024; 25(3):1613. https://doi.org/10.3390/ijms25031613

Chicago/Turabian Style

Chimarro-Contreras, Andrea, Yomaira Lopez-Revelo, Jorge Cardenas-Gamboa, and Thibault Terencio. 2024. "Insights into the Effect of Charges on Hydrogen Bonds" International Journal of Molecular Sciences 25, no. 3: 1613. https://doi.org/10.3390/ijms25031613

APA Style

Chimarro-Contreras, A., Lopez-Revelo, Y., Cardenas-Gamboa, J., & Terencio, T. (2024). Insights into the Effect of Charges on Hydrogen Bonds. International Journal of Molecular Sciences, 25(3), 1613. https://doi.org/10.3390/ijms25031613

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