Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs(363 views) Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
Departamento de Química, Universidad Autónoma de Madrid, Cantoblanco, Madrid, 28049, Spain
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, v. G. Moruzzi 3, Pisa, 56124, Italy
Department of Chemistry and Center for Chemical Dynamics, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106, United States
Current address: Istituto di Biostrutture e Bioimmagini, Consiglio delle Ricerche, Napoli, 80134, Italy
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S, is not a stationary point of the gas-phase CASSCF PES. It is only present in highly correlated CASPT2 PES or in CASSCF PES of 4TT hydrogen-bonded to water molecules (see section 2 and Figure S3 in the Supporting Information)
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We caution that although the branching of the S, population predicted by the static calculations could explain the bi-exponential decay of the fluorescence emission observed for 4TT in solution, this putative branching is not supported by the surface-hopping dynamics presented in this work (which show no branching), but instead all trajectories follow repeated twisting oscillations that sooner or later succeed in causing hops to S, or to the triplet states. Hence, an alternative interpretation is presented in the section in which we describe the dynamics simulations
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