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Front Cover: Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform (Chem. Eur. J. 57/2022)
Author(s) -
Green James A.,
Gómez Sandra,
Worth Graham,
Santoro Fabrizio,
Improta Roberto
Publication year - 2022
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202203015
Subject(s) - guanine , chloroform , solvent , excited state , solvent effects , chemistry , cytosine , photochemistry , charge (physics) , population , chemical physics , quantum , dna , computational chemistry , atomic physics , physics , quantum mechanics , organic chemistry , nucleotide , biochemistry , demography , sociology , gene
Charge transfer in solvent : Guanine is illustrated transferring an electron to cytosine in chloroform after the absorption of light. This is the first step of a deactivation pathway observed previously in experiment, which could also be operative in DNA, that was simulated here by using quantum dynamics. We investigated the role of the solvent, an effect commonly missing in these calculations, and demonstrated that it modulates the conversion from the initially excited ππ* states, depicted by two wireframe potential energy surfaces intersecting. More information can be found in the Research Article by J. A. Green, F. Santoro, R. Improta and co‐workers. (DOI: 10.1002/chem.202201731).