Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

The decay channels of singlet excited adenine uracil monophosphate (ApU) in water are studied with CASPT2//CASSCF:MM potential energy calculations and simulation of the 2D‐UV spectroscopic fingerprints with the aim of elucidating the role of the different electronic states of the stacked conformer i...

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Veröffentlicht in:	Chemistry : a European journal 2016-05, Vol.22 (22), p.7497-7507
Hauptverfasser:	Li, Quansong, Giussani, Angelo, Segarra-Martí, Javier, Nenov, Artur, Rivalta, Ivan, Voityuk, Alexander A., Mukamel, Shaul, Roca-Sanjuán, Daniel, Garavelli, Marco, Blancafort, Lluís
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations Adenine Adenines Adenosine Monophosphate - chemistry Backbone Channels Chemical Sciences Chemistry Complexity Conformation Decay DNA DNA Fingerprinting - methods Dynamical systems Electron states Electrònica molecular Energy Espectrofotometria Espectroscòpia molecular Evolution Excitation spectra Fingerprints Ground state Hydrogen Intersections Mathematical analysis Minima Models, Molecular Molecular electronics Molecular spectroscopy or physical chemistry photophysics Potential energy Quantum chemistry Química quàntica Ribose Simulation Spectra Spectrophotometry Spectrophotometry, Ultraviolet - methods Spectroscopy Spectrum analysis Theoretical and Uracil Uridine Monophosphate - chemistry UV/Vis spectroscopy Yield
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