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Guanosine Dianions Hydrated by One to Four Water Molecules

Abstrakt

Intermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations. Successive addition of water molecules to [dGMP – 2H]2– increases the experimental adiabatic detachment (ADE) and vertical detachment energy (VDE) by 0.5–0.1 eV, depending on the cluster size. In order to choose the representative conformations, we combined MD simulations with a clustering procedure to identify low energy geometries for which ADEs and VDEs were computed at the CAM-B3LYP/6-31++G(d,p) level. Our results demonstrate that the assumed approach leads to sound geometries and energetics of the studied microsolvates since the calculated ADEs and VDEs are in pretty good agreement with the experimental characteristics. The evolution of hydrogen bonding with cluster size indicates the possibility of the occurrence of proton transfer for clusters comprising a larger number of water molecules.

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Wersja publikacji
Accepted albo Published Version
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.jpclett.2c00512
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Creative Commons: CC-BY otwiera się w nowej karcie

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Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach
Opublikowano w:
Journal of Physical Chemistry Letters nr 13, strony 3230 - 3236,
ISSN: 1948-7185
Język:
angielski
Rok wydania:
2022
Opis bibliograficzny:
Makurat S., Yuan Q., Czub J., Chomicz-Mańka L., Cao W., Wang X., Rak J.: Guanosine Dianions Hydrated by One to Four Water Molecules// Journal of Physical Chemistry Letters -Vol. 13,iss. 14 (2022), s.3230-3236
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.jpclett.2c00512
Źródła finansowania:
  • COST_FREE
Weryfikacja:
Politechnika Gdańska

wyświetlono 69 razy

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