Hannover 2013 – scientific programme

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MO: Fachverband Molekülphysik

MO 4: Quantum Chemistry and Molecular Dynamics I

MO 4.5: Talk

Monday, March 18, 2013, 15:15–15:30, F 102

Quantumchemical studies and non-adiabatic on-the-fly dynamics on furan, furfural and β-furfural — •Sven Oesterling, Daniel Keefer, Florian Rott, Artur Nenov, and Regina de Vivie-Riedle — Ludwig-Maximilians-Universität, München

Photoexcited furan shows ultrafast relaxation into the groundstate, possible photophysical and photochemical pathways have been discussed, based on TDDFT and DFT/MRCI results.[1,2] We performed quantumchemical studies and non-adiabatic on-the-fly dynamics simulations on CASSCF/PT2 level of theory, on furan, and two of its derivates, furfural and β-furfural.

In furan, we find both pathways to be competing on a sub-100 fs timescale, furfural and β-furfural exhibit a significantly slower decay. The effect of the carbonyl group on the reaction dynamics will be presented. Key factors are the excited state properties, and the conical intersection, whose energetics and structure will be rationalized using the extended two-electron two-orbital theory [3,4].
Fuji et al., J. Chem. Phys. 133, 234303 (2010)
Gavrilov et al., Chem. Phys. 349, (2008) 269-277
Nenov et al., J. Chem. Phys. 135, 034304 (2011)
Nenov et al., J. Chem. Phys. 137, 074101 (2012)