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

Autor: Nieuwland C; 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. c.fonsecaguerra@vu.nl., Almacellas D; Departament de Química Inorgànica i Orgànica & Institut de Química Teòrica i Computacional, Universitat de Barcelona, Martí i Franquès 1-11, Barcelona 08028, Catalonia, Spain., Veldhuizen MM; 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. c.fonsecaguerra@vu.nl., de Azevedo Santos L; 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. c.fonsecaguerra@vu.nl., Poater J; Departament de Química Inorgànica i Orgànica & Institut de Química Teòrica i Computacional, Universitat de Barcelona, Martí i Franquès 1-11, Barcelona 08028, Catalonia, Spain.; ICREA, Pg. Lluís Companys 23, Barcelona 08010, Spain., Fonseca Guerra C; 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. c.fonsecaguerra@vu.nl.
Jazyk: angličtina
Zdroj: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Apr 17; Vol. 26 (15), pp. 11306-11310. Date of Electronic Publication: 2024 Apr 17.
DOI: 10.1039/d3cp05244c
Abstrakt: 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.
Databáze: MEDLINE
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