Issue 15, 2024
From the journal:

Physical Chemistry Chemical Physics

Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?†

Celine Nieuwland, ORCID logo a   David Almacellas,b   Mac M. Veldhuizen,a   Lucas de Azevedo Santos, ORCID logo a   Jordi Poater ORCID logo bc  and  Célia Fonseca Guerra ORCID logo *a  

* Corresponding authors

a Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Vrije Universiteit Amsterdam, De Boelelaan 1108, Amsterdam 1081 HZ, The Netherlands
E-mail: c.fonsecaguerra@vu.nl
Web: https://www.theochem.nl/

b Departament de Química Inorgànica i Orgànica & Institut de Química Teòrica i Computacional, Universitat de Barcelona, Martí i Franquès 1-11, Barcelona 08028, Catalonia, Spain

c ICREA, Pg. Lluís Companys 23, Barcelona 08010, Spain

Abstract

Non-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant interaction energy changes (up to 6.5 kcal mol−1). Our quantum-chemical analyses reveal that the relative hydrogen-bond strengths of N-edited guanine–cytosine base pair isosteres, which cannot be explained from the frontier atoms, follow from the charge accumulation in the monomers.

Graphical abstract: Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?

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Article information

DOI
https://doi.org/10.1039/D3CP05244C
Article type
Paper
Submitted
29 Oct 2023
Accepted
29 Nov 2023
First published
30 Nov 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 11306-11310

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Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?

C. Nieuwland, D. Almacellas, M. M. Veldhuizen, L. de Azevedo Santos, J. Poater and C. Fonseca Guerra, Phys. Chem. Chem. Phys., 2024, 26, 11306 DOI: 10.1039/D3CP05244C

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