Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Phenol-water clusters proton transfer dynamics

Phenol-water clusters are good models for the investigation of the photoinduced elementary processes occurring in living matter. Intracluster hydrogen transfer processes in phenol-water (Ph-W) complexes have extensively been studied in recent years, see refs [11-14] for reviews. Phenol-ammonia (Ph-A) clusters also have served as easily accessible and versatile models of intracluster hydrogen transfer dynamics [14,16]. It has been inferred by several authors that intracluster proton transfer occurs more readily in Ph-A clusters than in Ph-W clusters, but it has been a matter of debate whether the hydrogen or proton transfer occurs in the S excited state, or in the cluster cation, or in both [12,14],... [Pg.419]

Born-Oppenheimer Molecular Dynamics of Proton Transfer in Phenol-Water Clusters... [Pg.124]

The proton transfer in ionized phenol-water clusters is strongly dependent on the number of water molecules and their specific organization, i.e., the PT is a process assisted by the solvent [72], Most of the theoretical studies of PT in [C6H50H-(H20) ],+ clusters were focused on the structure, vibrational, [79,80,81] and energetic aspects [77,78]. However, much less is known on the dynamics of PT. [Pg.124]

The time evolution of the O—D and D—Ow distances in the ionized clusters is also shown in Figure 5-6 (A-H right panels). In contrast with the neutral system, significant changes of the distances can be observed. These variations describe the occurrence of proton transfer from the phenolic moiety to water and also recombination of the transferred proton with the phenoxy moiety. As expected, the PT dynamics is dependent on the initial configuration. [Pg.125]


See other pages where Phenol-water clusters proton transfer dynamics is mentioned: [Pg.115]    [Pg.116]    [Pg.127]    [Pg.118]    [Pg.182]    [Pg.198]    [Pg.125]    [Pg.127]    [Pg.493]    [Pg.410]    [Pg.446]   
See also in sourсe #XX -- [ Pg.116 ]




SEARCH



Cluster dynamics

Phenol protonation

Phenol-water

Phenol-water clusters

Phenolic proton

Proton transfer dynamics

Proton water

Protonation dynamics

Water Proton transfer

Water clusters

Water dynamics

Water protonated

Water transfer

© 2024 chempedia.info