2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study

Ludwig, Valdemir; Amaral, Marcos Serrou do; Costa, Z.M. Da; Borin, Antonio Carlos; Canuto, Sylvio; Serrano‐Andrés, Luis

doi:10.1016/j.cplett.2008.08.031

Cited by 26 publications

(28 citation statements)

References 33 publications

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“…Solvent effects were taken into account following, a procedure proposed by us previously [22][23][24]. In short, for each configuration selected on the PEH, the solvent effects were included using the S-MC/QM procedure [25][26][27].…”

Section: Methodsmentioning

confidence: 99%

Photophysics and photostability of adenine in aqueous solution: A theoretical study

Ludwig

Costa

Amaral

et al. 2010

Chemical Physics Letters

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a b s t r a c tThe sequential Monte Carlo/CASPT2 approach was employed to investigate deactivation and emission processes from the lowest-lying pp * and np * excited states of 9H-adenine in aqueous solution. It is found that conical intersections connecting the pp* and np* states with the ground state are also present in solution, whereas the barriers for the deactivation paths are significantly smaller on solvated conditions. The large destabilization of the np* state found in solution possibly prevents its involvement in the deactivation photophysics and explains the change from a bi-to a mono-exponential decay for the molecule in the gas phase and solution, respectively.

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Section: Methodsmentioning

confidence: 99%

Photophysics and photostability of adenine in aqueous solution: A theoretical study

Ludwig

Costa

Amaral

et al. 2010

Chemical Physics Letters

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“…The S-QM/MM method was recently used to study the radiationless decay of 2-aminopurine in water [17]. This molecule exhibits a dramatic increase of the fluorescence quantum yield with increasing medium polarity.…”

Section: Utilization Of the Proposed Methodologiesmentioning

confidence: 99%

“…The authors further concluded that ''the solute polarization of acetone in water is crucial for a reliable description of the solvent shift in r( 17 O) in normal water. For polarized acetone, the 17 O chemical shift, changing from normal to supercritical conditions, is estimated to be À79.2 ppm but apparently there are no experimental results available for comparison. However, for the 13 C, changing from normal to supercritical condition, with solute polarization, the chemical shift obtained here is 11.7 ppm in very good agreement with the inferred experimental results of 9-11 ppm.''…”

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confidence: 98%

Solvent effects in Spectroscopy and Reactivity of Molecular Liquids: Contributions from Sylvio Canuto

Ribeiro

Alencastro

2011

Int J of Quantum Chemistry

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Proposed Methodologies F rom early times, the study of solvent effects on molecular properties has attracted considerable attention, both experimentally and theoretically. The solvent may have a strong influence on reaction rates and equilibria. Because the chemist normally treats relatively nonvolatile compounds, relatively few reactions are conducted in the gas phase. For a thorough discussion of the structure of solvents and their effect in chemistry, the interested reader is referred to the excellent book by Christian Reichardt [1].

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“…9 Several studies have been reported in which CI points including environmental effects have been located. [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] Burghardt et al 10,11 have evaluated solvent effects on a CI point within the dielectric continuum model and applied the nonequilibrium free energy formulation to a model protonated Schiff base. Using the reference interaction site model selfconsistent field (RISM-SCF) method, Yamazaki and Kato 12,13 determined the CI points of ethylene, CH 2 NH 2 + , and 9H-adenine in polar solvents.…”

Section: Introductionmentioning

confidence: 99%

Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method

Minezawa

Gordon

2012

The Journal of Chemical Physics

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Solvent effects on a potential energy surface crossing are investigated by optimizing a conical intersection (CI) in solution. To this end, the analytic energy gradient has been derived and implemented for the collinear spinflip density functional theory (SFDFT) combined with the effective fragment potential (EFP) solvent model. The new method is applied to the azomethane-water cluster and the chromophore of green fluorescent protein in aqueous solution. These applications illustrate not only dramatic changes in the CI geometries but also strong stabilization of the CI in a polar solvent. Furthermore, the CI geometries obtained by the hybrid SFDFT/EFP scheme reproduce those by the full SFDFT, indicating that the SFDFT/EFP method is an efficient and promising approach for understanding nonadiabatic processes in solution. Solvent effects on a potential energy surface crossing are investigated by optimizing a conical intersection (CI) in solution. To this end, the analytic energy gradient has been derived and implemented for the collinear spin-flip density functional theory (SFDFT) combined with the effective fragment potential (EFP) solvent model. The new method is applied to the azomethane-water cluster and the chromophore of green fluorescent protein in aqueous solution. These applications illustrate not only dramatic changes in the CI geometries but also strong stabilization of the CI in a polar solvent. Furthermore, the CI geometries obtained by the hybrid SFDFT/EFP scheme reproduce those by the full SFDFT, indicating that the SFDFT/EFP method is an efficient and promising approach for understanding nonadiabatic processes in solution.

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2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study

Cited by 26 publications

References 33 publications

Photophysics and photostability of adenine in aqueous solution: A theoretical study

Photophysics and photostability of adenine in aqueous solution: A theoretical study

Solvent effects in Spectroscopy and Reactivity of Molecular Liquids: Contributions from Sylvio Canuto

Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method

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