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.

SUBMITTER: Nieuwland C 

PROVIDER: S-EPMC11022277 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature