Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

Physical Chemistry Chemical Physics : PCCP
Berit HeggenWalter Thiel

Abstract

The nonadiabatic decay of the biologically relevant guanine tautomer (9H-guanine) in aqueous solution has been investigated by trajectory surface hopping simulations in a quantum mechanical-molecular mechanical (QM-MM) framework. The QM part (9H-guanine) was treated at the semiempirical OM2/MRCI level, while the MM part (water) was described by the TIP3P force field. The optimized geometries for the relevant minima and conical intersections are qualitatively similar for 9H-guanine in the gas phase and in aqueous solution, while there are notable solvent-induced shifts in the computed vertical excitation energies (up to about 0.4 eV). Overall, the results from the static OM2/MRCI-based calculations are in reasonable agreement with the available ab initio and experimental data. The dynamics simulations show ultrafast nonradiative decay for 9H-guanine in water that is even slightly faster than in the gas phase, with time constants of 20 fs and around 0.3 ps for the S(2)→ S(1) and S(1)→ S(0) internal conversions, respectively. They predict a change in the S(1)→ S(0) decay mechanism when going from the gas phase to aqueous solution: the major pathway for 9H-guanine in water involves a conical intersection with an out-of-plane distor...Continue Reading

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Citations

May 22, 2013·Physical Chemistry Chemical Physics : PCCP·Xugeng GuoZexing Cao
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