JOURNAL ARTICLE

Modulating hydrogen bonding through Lewis acid complexation.

  • Published In: International Journal of Quantum Chemistry, 2024, v. 124, n. 11. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Mazumder, Lakhya J.; Sarmah, Kangkan; Guha, Ankur K. 3 of 3

Abstract

Present calculations reveal that complexation with a Lewis acid such as BH3 dramatically increases the strength of hydrogen bonding between H2O, H2S, HF, HCl, and NH3 dimers. The increase in strength is attributed to the increase in electrostatic component. The interaction energies were found to increase by two to three folds (more than 50% increase in interaction energies). Detailed electronic structure analyses within the realm of quantum theory of atoms in molecules and non‐covalent interaction index confirms the strengthening of hydrogen bonding due to Lewis acid complexation. Decomposition of interaction energies using symmetry adapted perturbation theory reveals that the increase in interaction energy (more than 60%) is due to the dramatic increase in electrostatic component. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Quantum Chemistry. 2024/06, Vol. 124, Issue 11, p1
  • Document Type:Article
  • Subject Area:History
  • Publication Date:2024
  • ISSN:0020-7608
  • DOI:10.1002/qua.27433
  • Accession Number:177677089
  • Copyright Statement:Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Looking to go deeper into this topic? Look for more articles on EBSCOhost.