Dean of the College Presents
Everything is Quantum:
Stories of Quantum Chemistry in Photobiology and Material Science
Wednesday, April 20, 2016
RKC 102
3:30 pm EDT/GMT-4
3:30 pm EDT/GMT-4
Shuai Sun, University of Alberta
Quantum chemistry is a powerful tool to investigate photophysical and photochemical processes in biological and inorganic molecules. In this presentation, we will focus on a few quantum chemical studies in photobiology and material science.First, we will learn about the short-time dynamics of nucleobases, such as uracil (and its derivatives), under the influence of UV-light. When UV radiation interacts with DNA and RNA bases, the potential photochemical and photophysical processes may lead the nucleobases to further photodamage.1–4 The initial (short-time) dynamics of the nucleobases on the excited electronic state can be experimentally probed by resonance Raman spectroscopy. 5 In this research, the resonance Raman spectra of uracil (and its derivatives, including 5-halogenated (F, Cl, Br) uracils and thymine) were simulated, using quantum-chemical approaches, e.g., density functional theory (DFT) and time-dependent DFT (TD-DFT).6,7 These quantumchemical computations not only establish the peak assignments of the resonance Raman spectra, but also reveal important information, such as vertical excitation energies and excited state gradients, regarding excited state dynamics.
Second, we will talk about the phosphorescent process in tellurophenes. Tellurophenes and their polymeric analogues have attracted attention due to their potential applications in organic light-emitting diode (OLED) technologies.8–10 The TD-DFT simulations are performed to understand the phosphorescence mechanisms, and provide interpretations on different colours of emission of two phenyl/BPin substituted tellurophene isomers.11 Finally, we will discuss how quantum chemistry can be a basis for undergraduate research projects, and how it could benefit the learning of undergraduate students. Two proposed undergraduate research projects will be discussed.
For more information, call 845-752-2354, or e-mail [email protected].
Time: 3:30 pm EDT/GMT-4
Location: RKC 102