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• W2008742018 abstract "We address the role played by a different subset of nanosolvation patterns on the lowest π–π∗ and n–π∗ solvatochromic shifts of uracil in water at 298 K. To this end, a computational investigation which compares perturbed electronic properties based on correlated electronic wavefunctions – computed either at the DFT or CCSD level of theory – in conjunction with two nanoseconds time-scale classical trajectories is presented. The simulations are based on the use of either an implicit or an explicit description of polarization. The predicted π–π∗ solvatochromic shifts based on these two simulations are very similar but slightly underestimate the experimental values. This finding reinforce the idea that for a proper estimation of the π–π∗ transition local interactions beyond those of purely electrostatic origin are mandatory. On the other hand, the n–π∗ excitation is seen to increase its shift upon inclusion of explicit polarization, thereby bringing the predicted shift in closer agreement with experimental data." @default.
• W2008742018 created "2016-06-24" @default.
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• W2008742018 date "2011-11-01" @default.
• W2008742018 modified "2023-10-03" @default.
• W2008742018 title "Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case" @default.
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• W2008742018 doi "https://doi.org/10.1016/j.comptc.2011.07.020" @default.
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