Journal
CHEMICAL PHYSICS
Volume 375, Issue 1, Pages 110-117Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2010.07.034
Keywords
Excited states; Hydrogen bonds; Microsolvation; Continuum solvation; Reaction path; Conical intersection
Funding
- Austrian Science Fund [F16, F41, P18411-N19]
- Austrian Science Fund (FWF) [F16, P18411] Funding Source: Austrian Science Fund (FWF)
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The influence of water on the photo-deactivation process of 4-aminopyrimidine has been investigated by means of microsolvation and continuum solvation models. Two- and four-water models were used for the former purpose. Vertical excitations, stationary points on the first excited singlet surface, conical intersections (minima on the crossing seam) and reaction paths have been investigated at the state-averaged complete active space self-consistent field (CASSCF) and multistate CAS perturbation theory to second order (MS-CASPT2) levels of theory. A destabilizing effect of 0.2-0.3 eV has been observed for n pi* states while the pi pi* state is almost unaffected. The two-water model gives already a good representation of hydration effects, especially when combined with the continuum model. A small enhancement of energy barriers (similar to 0.1 eV) is observed leading to the conclusion that the photodynamics of 4-aminopyrimidine should be affected only little by these solvent effects. (C) 2010 Elsevier B.V. All rights reserved.
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