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Nonadiabatic dynamics simulations of photoexcited urocanic acid
| Content Provider | United States Department of Energy Office of Scientific and Technical Information (OSTI.GOV) |
|---|---|
| Author | Tuna, Deniz Thiel, Walter |
| Organization | SLAC National Accelerator Lab., Menlo Park, CA (United States) |
| Abstract | Urocanic acid (UA) is a UV filter found in human skin, which has been linked to photoimmunosuppression and the formation of skin cancer. Its UV-light-induced photoisomerization and radiationless deactivation mechanisms have been addressed previously by static calculations. In this paper, we present nonadiabatic trajectory-surface-hopping dynamics simulations of photoexcited UA using the semiempirical OM2/MRCI methodology and an adaptive-timestep algorithm. We have simulated almost 6000 trajectories, each for a simulation time of 1.6 ps, covering the entire conformational space of the E and Z isomers of both possible tautomers of the isolated neutral form of UA (overall 32 conformers). Here, the initial conditions for the excited-state dynamics were obtained from 1 ns ground-state dynamics simulations. |
| Sponsorship | USDOE |
| Related Links | https://www.osti.gov/biblio/1493586 |
| Starting Page | 521 |
| Ending Page | 534 |
| Page Count | 14 |
| File Format | |
| ISSN | 03010104 |
| DOI | 10.1016/j.chemphys.2018.09.036 |
| Journal | Chemical Physics |
| Volume Number | 515 |
| Issue Number | C |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2018-09-25 |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY UV photostability UV filter photoisomerization excited state dynamics excited state deactivation nonadiabatic dynamics trajectory surface hopping conical intersection semiempirical methods quantum chemistry excited state intramolecular proton transfer ESIPT photoisomerization quantum yield |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Physical and Theoretical Chemistry |
