研究・研究者
研究会・セミナー
| 演 題 | "TOWARD THE UNDERSTANDING OF THE DIFFERENCES BETWEEN CHEMILUMINESCENCE AND FLUORESCENCE: A CASSCF/CASPT2 STUDY ON A COELENTERAMIDE AND CYPRIDINA OXYLUCIFERIN SMALL MODEL" |
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| 日 時 | 2011年10月27日(木) 16:00 |
| 講演者 | Dr. Daniel Roca-Sanjuán（University of Uppsala, Sweden） |
| 場 所 | 計算センター２００会議室 |
| 概 要 | Chemiluminescence is the emission of radiation resulting from a chemical reaction, whereas fluorescence is the luminescence that occurs during the irradiation of a substance by electromagnetic radiation. Both phenomena imply the emission of light from the excited state of the molecule. But potential energy surfaces for excited state are complex in general, even more for medium to large-size molecular systems as those commonly modelled in biochemical studies. Different minimum structures on the surface of the excited state can be therefore responsible for the emission of light in chemiluminescence and fluorescence, and care must be taken with those experimental and theoretical works where the chemiluminescent properties of a chemical system are studied by exciting the final product of the chemiluminescence process. We performed a CASPT2 study to characterize the chemiluminescent and fluorescent states of 2-acetamido-3-methylpyrazine, which is a small model of the light emitting species in some marine organisms. The differences found for these processes will we analysed here by the comparison of the structural parameters and the nature of the excitations involved in both chemiluminescent and fluorescent states. |
| お問合せ先 | 柳井毅（理論・計算分子科学研究領域） |
