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重要研究成果

曾文碧 博士
(2019)
Sergey Yu. Ketkov*, Sheng Yuan Tzeng, Elena A. Rychagova, Lyubov’V. Kalakutskaya, Marco Fuss, Holger Braunschweig and Wen-Bih Tzeng*
Physical Chemistry Chemical Physics, 21, 9665-9671 (2019).
本研究題目Rydberg state mediated multiphoton ionization of (η7-C7H7)(η5-C5H5)Cr: DFT-supported experimental insights into the molecular and electronic structures of excited sandwich complexes的代表性圖片
The resonance-enhanced multiphoton ionization (REMPI) of a mixed sandwich complex has been achieved for the first time when exciting (η7-C7H7)(η5-C5H5)Cr via the Rydberg 4pz state. The REMPI spectrum is indicative of unexpectedly small changes of the sandwich geometry on excitation. Time- dependent DFT calculations reveal fine effects of the ligand nature on the molecular and electronic structure variations accompanying electronic excitation. Different trends are predicted for the sandwich geometry transformations in the mixed sandwich complex and its symmetric isomer, (η6-C6H6)2Cr, both on Rydberg excitation and ionization.
林志民 博士, 高橋開人 博士
(2019)
Wen Chao, Jim Jr-Min Lin, Kaito Takahashi, Alexandre Tomas, Lu Yu, Yoshizumi Kajii, Sébastien Batut, Coralie Schoemaecker and Christa Fittschen
Angew. Chem. Int. Ed. (DOI: 10.1002/anie.201900711, 2019).
本研究題目Water Vapor Does Not Catalyze the Reaction between Methanol and OH Radicals的代表性圖片
Recent reports [Jara‐Toro et al., Angew. Chem. Int. Ed. 2017, 56, 2166 and PCCP 2018, 20, 27885] suggest that the rate coefficient of OH reactions with alcohols would increase by up to two times in going from dry to high humidity. This finding would have an impact on the budget of alcohols in the atmosphere and it may explain differences in measured and modeled methanol concentrations. The results were based on a relative technique carried out in a small Teflon bag, which might suffer from wall reactions. The effect was reinvestigated using a direct fluorescence probe of OH radicals, and no catalytic effect of H2O could be found. Experiments in a Teflon bag were also carried out, but the results of Jara‐Toro et al. were not reproducible. Further theoretical calculations show that the water‐mediated reactions have negligible rates compared to the bare reaction and that even though water molecules can lower the barriers of reactions, they cannot make up for the entropy cost.
 
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