Theoretical investigation of the hydrogen atom transfer in the hydrated C-G base pair (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Theoretical investigation of the hydrogen atom transfer in the hydrated C-G base pair (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1080/00268976.2012.715693 (literal)

Alternative label

• Villani, Giovanni (2012)
  Theoretical investigation of the hydrogen atom transfer in the hydrated C-G base pair
  in Molecular physics (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Villani, Giovanni (literal)

Rivista

• Molecular physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Istituto di Chimica dei Composti OrganoMetallico, UOS Pisa (literal)

Titolo

• Theoretical investigation of the hydrogen atom transfer in the hydrated C-G base pair (literal)

Abstract

• The hydrogen atom transfer and the related electronic rearrangement in the hydrated C-G base pair have been studied for understanding the role of the hydrogen bonds between the bases and with the water molecules in these processes. The modification of hydrogen transfer due to the first shell and bulk hydration has been analyzed. The different structures, when the hydrogen atom moves in a H-bond or in another one, have been studied. Two naïve schemes, where the water molecules are only indirectly or directly involved in the hydrogen atom transfer, have been considered. The results support the idea that the real mechanisms are more complexes than these schemes. Two new stable structures of the C-G(H2O)5 system have been found and analyzed, but these are zwitterionic forms not neutral tautomers. The charges, during the hydrogen transfer, of the hydrogen donor and of the hydrogen acceptor part of the base pair and of the hydrogen atoms between the bases have been shown and their modifications, due to the first shell and bulk hydration, have been analyzed. The qualitative and quantitative behaviour has been underlined. (literal)

Prodotto di

• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)

Autore CNR

• GIOVANNI VILLANI (Unità di personale interno)

Incoming links:

Prodotto

• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)

Autore CNR di

• GIOVANNI VILLANI (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Molecular physics (Rivista)