Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?
Celine NieuwlandDavid AlmacellasMac M VeldhuizenLucas de Azevedo SantosJordi PoaterCélia Fonseca GuerraPublished in: Physical chemistry chemical physics : PCCP (2023)
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.