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中国化学会第30届学术年会-第四十四分会：化学动力学

作者： Hui Qu Fanchen Kong Guanjun Wang Mingfei Zhou Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Fudan University

transition metal carbonyl clusters play important roles in organometallic chemistry synthesis and *** metal carbonyl complexes are the simplest representatives of transition metal carbonyl clusters for the study of the nature of metal-carbonyl and metal-metal bonding and have been extensively studied both experimentally and *** we report a combined infrared spectroscopic and theoretical study on hetero dinuclear transition metal carbonyl cations MM’(CO)(M,M’=Fe,Co,Ni,Cu;n=7 or 8)in gas *** infrared spectra of mass-selected ions are measured via infrared photodissociation spectroscopy in the carbonyl stretching frequency *** structures are established by comparison of the experimental spectra with the simulated spectra derived from density functional *** FeM’(CO)(M’=Co,Ni,Cu)complexes are determined to have eclipsed(CO)Fe-M(CO) structures,while the MCu(CO)(M=Co,Ni)ions are determined to have staggered(CO)M-Cu(CO) structures with all of the carbonyl ligands terminally *** to NBO and EDA-NOCV analysis,the positive charge is mainly distributed on the metal with larger atomic *** all of the complexes studied,an a-type dative bond is formed between the two metal *** the interactions between the vicinal carbonyls on iron and the other metal also contribute to the stabilization in FeCo(CO)and FeNi(CO).

关键词： metal-metal bond infrared photodissociation spectroscopy density functional theory transition metal carbonyl

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CO oxidation on the heterodinuclear tantalum-nickel monoxide carbonyl complex anions

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Chinese Chemical Letters 2021年第2期32卷 854-860页

作者： Jumei Zhang Ya Li Yan Bai Gang Li Dong Yang Huijun Zheng Jinghan Zou Xiangtao Kong Hongjun Fan Zhiling Liu Ling Jiang Hua Xie State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials(iChEM)Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China School of Chemical and Material Science Key Laboratory of Magnetic Molecules&Magnetic Information MaterialsMinistry of EducationShanxi Normal UniversityLinfen 041004China University of Chinese Academy of Sciences Beijing 100049China

The series of heterodinuclear metal oxide carbonyls in the form of TaNiO(CO)_(n)(n=5-8) are generated in the pulsed-laser vaporization source and characterized by mass-selected photoelectron velocity-map *** the consecutive CO adsorption,the μ^(2)-O-bent structure initially is the most favorable for TaNiO(CO)_(5),and subsequently both μ^(2)-O-bent and μ^(2)-O-linear structures are degenerate for TaNiO(CO)_(6),then the μ^(2)-O-linear structure is most preferential for TaNiO(CO)_(7),and finally the η^(2)-CO_(2)-tagged structure is the most ene rgetically competitive one for TaNiO(CO)_(8),i.e., the CO oxidation occurs at n=*** contrast to the literature reported CO oxidation on heteronuclear metal oxide complexes generally proceeding via Langmuir-Hinshelwood-like mechanism,complementary theo retical calculations suggest that both Langmuir-Hinshelwood-like and Eley-Rideal-like mechanisms prevail for the CO oxidation reaction on TaNiO(CO)_(8) *** findings provide new insight into the composition-selective mechanism of CO oxidation on heteronuclear metal complexes,of which the composition be tailored to fulfill the desired chemical behaviors.

关键词： CO oxidation Photoelectron imaging Heteronuclear oxide Density functional theory transition metal carbonyl

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Photoelectron imaging spectroscopic signatures of CO activation by the heterotrinuclear titanium-nickel clusters

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Chinese Chemical Letters 2023年第6期34卷 567-571页

作者： Jianpeng Yang Jumei Zhang Shihu Du Gang Li Jinghan Zou Qiangshan Jing Hua Xie Ling Jiang College of Chemistry and Chemical Engineering Xinyang Normal UniversityXinyang 464000China State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China School of Life Science Ludong UniversityYantai 264025China

A series of heterotrinuclear Ti_(2)Ni(CO)_(n)^(-)(n=6-9)carbonyls have been generated via a laser vaporization supersonic cluster source and characterized by mass-selected photoelectron velocity-map imaging *** chemical calculations have been carried out to identify the structures and understand the experimental spectral *** results indicate that a building block of Ti-Ti-Ni-C four-membered ring with the C atom bonded to Ti,Ti,and Ni is dominated in the n=6-8 complexes,whereas a structural motif of Ti-Ti-Ni triangle core is preferred in n=*** complexes are found to be capable of simultaneously accommodating all the main modes of metal-CO coordination(i.e.,terminal,bridging,and side-on modes),where the corresponding mode points to the weak,moderate,high C-O bond activation,*** number of CO ligands for a specific bonding mode varies with the cluster *** findings have important implications for molecular-level understanding of the interaction of CO with alloy surfaces/interfaces and tuning the appropriate CO activation via the selection of different metals.

关键词： CO activation transition metal carbonyl Heteronuclear cluster Photoelectron imaging Quantum chemical calculations

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