Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?
Phys Chem Chem Phys
; 26(15): 11306-11310, 2024 Apr 17.
Article
em En
| MEDLINE
| ID: mdl-38054332
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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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Ano de publicação:
2024
Tipo de documento:
Article