CH₄Activation by Ligated Transition Metal Compounds

报告人：Prof. Jesus M. Ugalde

（Kimika Fakultatea, Euskal Herriko Unibertsitatea, and Donostia International Physics Center）

报告时间：2018年8月23日（周四）上午9:30

报告地点：浦江楼302会议室

报告摘要：The study of the reaction mechanism of the methane activation by the nickel hydride hydroxycation, HNiOH(+), a redox non-innocent ligand, has been reported. We found that, in the doublet state, the HNiOH(+) rearranges rapidly to the non-reactive [Ni(H2O)](+) water complex.However, in the quartet state, the energy barrier associated to this isomerization process is largerenabling this species to possess long enough lifetime to react with methane.The experimentally observed reaction features, such as the scrambling process between onemethane's hydrogen and the hydride of the nickel complex, the spectator like behavior of the OHligand and the low reaction efficiency, can be explained by considering the three competingmechanisms described herewith.All results have been compared with recent mass spectrometric experimental data, and a satisfactoryagreement has been found.

报告人简介：

Prof. Jesus M. Ugalde (1957, Bergara), obtained his doctorate in Chemistry at the University of Valladolid (1984). He was post-doctoral fellow at Oak Ridge National Laboratory, Tennessee, in 1984; Dalhousie University in Canada in 1986 and 1989; and Cornell University in 1992. He is a professor at the University of the Basque Country's Faculty of Chemistry since 1994.

Prof. Ugalde has published over 200 scientific publications, plus 10 review contributions in books and invited papers in Memorial issues, and 20 essays aiming at science outreach. He is a member of the editorial boards ofScientific Reports,since 2015, and Computation since 2013.

Prof. Ugalde has been awarded Outstanding PhD Thesis Award (1985); Killam Post Doctoral Fellow Award, Halifax, Canada (1989); International Scientific Research Award, NSERC, Canada (1990); X. M. Munibe Research Award, Basque Parliament (1997); Euskadi Research Award, Basque Government (2003); Fellow of the Basque Academy of Sciences, Letters and Arts (2007).