Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?-Reference-Cited by-同舟云学术

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

Published:2024 Issue: Volume: Page:
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nieuwland Celine¹^ORCID,Almacellas David²,Veldhuizen Mac M.¹,de Azevedo Santos Lucas¹^ORCID,Poater Jordi²³^ORCID,Fonseca Guerra Célia¹^ORCID

Affiliation:

1. 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

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

3. 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), which can only be explained from the charge accumulation in the monomers.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Generalitat de Catalunya

Ministerio de Asuntos Económicos y Transformación Digital, Gobierno de España

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05244C

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