Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine-Cytosine in Chloroform

被引:6
作者
Green, James A. [1 ]
Gomez, Sandra [2 ,3 ]
Worth, Graham [2 ]
Santoro, Fabrizio [4 ]
Improta, Roberto [1 ]
机构
[1] CNR, Ist Biostrutture & Bioimmagini, Via De Amicis 95, I-80145 Naples, Italy
[2] UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England
[3] Univ Salamanca, Dept Quim Fis, Salamanca 37008, Spain
[4] CNR, Ist Chim Composti Organometall ICCOM, Area Ric, Via Moruzzi 1, I-56124 Pisa, Italy
关键词
Charge Transfer; Diabatic States; DNA; MCTDH; Photophysics; EXCITED-STATE DYNAMICS; PROTON-TRANSFER; BASE-PAIRS; SOLVATION; EXPLICIT; DEACTIVATION; PHOTOPHYSICS; ENVIRONMENT; GUANOSINE; DAMAGE;
D O I
10.1002/chem.202201731
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Invited for the cover of this issue is the group of G. A. Worth, F. Santoro and R. Improta at UCL, ICOOM-CNR and IBB-CNR. The image depicts charge transfer from guanine to cytosine in solvent after the absorption of light. Read the full text of the article at 10.1002/chem.202201731.
引用
收藏
页数:14
相关论文
共 71 条
  • [1] Vibronic Spectra of π-Conjugated Systems with a Multitude of Coupled States: A Protocol Based on Linear Vibronic Coupling Models and Quantum Dynamics Tested on Hexahelicene
    Aranda, Daniel
    Santoro, Fabrizio
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (03) : 1691 - 1700
  • [2] Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation
    Banyasz, Akos
    Martinez-Fernandez, Lara
    Improta, Roberto
    Ketola, Tiia-Maaria
    Balty, Clemence
    Markovitsi, Dimitra
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (33) : 21381 - 21389
  • [3] Barbatti M, 2015, TOP CURR CHEM, V355, P1, DOI 10.1007/978-3-319-13371-3
  • [4] A WELL-BEHAVED ELECTROSTATIC POTENTIAL BASED METHOD USING CHARGE RESTRAINTS FOR DERIVING ATOMIC CHARGES - THE RESP MODEL
    BAYLY, CI
    CIEPLAK, P
    CORNELL, WD
    KOLLMAN, PA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) : 10269 - 10280
  • [5] The multiconfiguration time-dependent Hartree (MCTDH) method:: a highly efficient algorithm for propagating wavepackets
    Beck, MH
    Jäckle, A
    Worth, GA
    Meyer, HD
    [J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 324 (01): : 1 - 105
  • [6] Excited State Proton Transfer Is Not Involved in the Ultrafast Deactivation of Guanine-Cytosine Pair in Solution
    Biemann, Lars
    Kovalenko, Sergey A.
    Kleinermanns, Karl
    Mahrwald, Rainer
    Markert, Morris
    Improta, Roberto
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (49) : 19664 - 19667
  • [7] Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
    Bondanza, Mattia
    Nottoli, Michele
    Cupellini, Lorenzo
    Lipparini, Filippo
    Mennucci, Benedetta
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (26) : 14433 - 14448
  • [8] Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
    Cammi, R
    Corni, S
    Mennucci, B
    Tomasi, J
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (10)
  • [9] STRUCTURE AND ACID-BASE PROPERTIES OF ONE-ELECTRON-OXIDIZED DEOXYGUANOSINE, GUANOSINE, AND 1-METHYLGUANOSINE
    CANDEIAS, LP
    STEENKEN, S
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (03) : 1094 - 1099
  • [10] IONIZATION OF PURINE NUCLEOSIDES AND NUCLEOTIDES AND THEIR COMPONENTS BY 193-NM LASER PHOTOLYSIS IN AQUEOUS-SOLUTION - MODEL STUDIES FOR OXIDATIVE DAMAGE OF DNA
    CANDEIAS, LP
    STEENKEN, S
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (02) : 699 - 704