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

Celine Nieuwland; David Almacellas; Mac M. Veldhuizen; Lucas de Azevedo Santos; Jordi Poater; Célia Fonseca Guerra

doi:10.1039/d3cp05244c

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

Celine Nieuwland, David Almacellas, Mac M. Veldhuizen, Lucas de Azevedo Santos, Jordi Poater, Célia Fonseca Guerra^*

^*Corresponding author for this work

Research output: Contribution to Journal › Article › Academic › peer-review

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.

Original language	English
Article number	11306
Pages (from-to)	11306-11310
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	26
Issue number	15
Early online date	30 Nov 2023
DOIs	https://doi.org/10.1039/d3cp05244c
Publication status	Published - 21 Apr 2024

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© 2024 The Royal Society of Chemistry

Funding

Funders	Funder number
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
SURF Cooperative
Ministerio de Economía y Competitividad	CEX2021-001202-M, PID-2019-106830GB-I00, PID2022-138861NB-I00
Generalitat de Catalunya	2021SGR442

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title = "Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?",

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.",

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AU - Veldhuizen, Mac M.

AU - de Azevedo Santos, Lucas

AU - Poater, Jordi

AU - Fonseca Guerra, Célia

PY - 2024/4/21

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AB - 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.

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ER -

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

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