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infrared photodissociation spectroscopy of Two RhO2+ Isomers

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Infrared Photodissociation Spectroscopy of Two RhO2+ Isomers

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： Wei li Jiaye Jin Guanjun Wang Mingfei Zhou Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Fudan University

The reactions of transition metals and O are of great interest in corrosion,catalytic oxidation and biological *** studies have been devoted to the investigation of the electronic and geometric structures of transition metal oxides and dioxygen *** can exist in these complexes in several oxidation states,i.e.,dioxygen,superoxide(O),and peroxide(O).In addition,single oxygen atoms can exist as(O)or(O)in oxyl *** this study,the RhOcation complexes are studied by infrared photodissociation *** cation complexes are produced via a laser vaporization supersonic ion *** infrared photodissociation spectrum of the[RhO(NNO)]complex formed from the laser vaporization process in expansion of helium gas seeded with 5%NO shows that the complex involves a rhodium dioxide cation(ORhO)core with the antisymmetric ORhO stretching vibration at 878 *** rhodium center in this complex has a formal oxidation state *** contrast,the[RhOAr]cation complex produced using argon gas seeded with 5%O,is characterized to be a rhodium superoxide cation complex with the O-O stretching vibration observed at 1253 *** rhodium center in this complex has a formal oxidation stateⅢ.

关键词： Transition metal dioxygen complex rhodium dioxide superoxide complex infrared photodissociation spectroscopy

infrared photodissociation spectroscopy of Scandium Oxide-Carbonyl Cation Complexes

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Infrared Photodissociation Spectroscopy of Scandium Oxide-Ca...

第十五届全国化学动力学会议

作者：陈银娟 H.QU K.XIN G.WANG M.ZHOU X.WANG School of Chemical Science and Engineering Tongji University Department of Chemistry Shanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsCollaborative Innovation Center of Chemistry for Energy MaterialsFudan University

Mass selected scandium oxide-carbonyl cations ScO(CO)(n=4-6) produced in pulsed laser vaporization supersonic cluster source are studied by infrared photodissociation(IRPD) spectroscopy in CO stretching frequency region in the gas *** into the structure and bonding of these cations can be obtained from their infrared active bands and their geometrical structures and theoretical frequencies are also provided by density functional theory calculations to further support and analyze the experimental *** ScO(CO) cation is determined to be C structure,while ScO(CO) is probably assigned to C structure instead of C on the basis of the two experimental vibration bands and these are in good agreement with theoretical ***(CO) has a pentagonal bipyramidal structure with C symmetry,which includes five equatorial CO ligands and one axial CO ligand.

关键词： infrared photodissociation spectroscopy scandium oxide-carbonyl cation complexes quantum chemical calculation

infrared photodissociation spectroscopy and Density Functional Theory Study of Heteronuclear Transition Metal Carbonyl Cations in Gas Phase

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Infrared Photodissociation Spectroscopy and Density Function...

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

infrared photodissociation spectroscopy of Mass Selected Homoleptic Copper Carbonyl Cluster Cations in the Gas Phase

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Infrared Photodissociation Spectroscopy of Mass Selected Hom...

第十三届全国化学动力学会议

作者： Jieming Cui Xiaojie Zhou Guanjun Wang Chaoxian Chi Zhipan Liu Mingfei Zhou Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Fudan University

＜正＞Homoleptic transition metal carbonyls have been studied extensively because of their role in organometallic chemistry and catalysis. [1-3] Here, infrared spectra of mass-selected homoleptic copper

关键词： transition metal carbonyl cluster cation infrared photodissociation spectroscopy density functional calculation copper carbonyl

Early Stage Solvation of Protonated Methanol by Carbon Dioxide

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Chinese Journal of Chemical Physics 2015年第4期28卷 -页

作者： Zhi Zhao Xiang-tao Kong Xin Lei Bing-bing Zhang Ji-jun Zhao Ling Jiang Key Laboratory of Materials Modification by Laser Ion and Electron Beams Dalian University of Technology Ministry of Education Dalian 116024 ChinaState Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 ChinaState Key Laboratory of Fine Chemicals Dalian University of Technology Dalian 116024 China Key Laboratory of Materials Modification by Laser Ion and Electron Beams Dalian University of Technology Ministry of Education Dalian 116024 China

The solvation of protonated methanol by carbon dioxide has been studied via a cluster model. Quantum chemical calculations of the H+(CH3OH)(CO2)n (n=1–7) clusters indicate that the first solvation shell of the OH groups is completed at n=3 or 4. Besides hydrogen-bond interaction, the CCO2 ⋯ OCO2 intermolecular interaction is also responsible for the stabilization of the larger clusters. The transfer of the proton from methanol onto CO2 with the formation of the OCOH+ moiety might be unfavorable in the early stage of solvation process. Simulated IR spectra reveal that vibrational frequencies of free O–H stretching, hydrogen-bonded O–H stretching, and O–C–O stretching of CO2 unit afford the sensitive probe for exploring the solvation of protonated methanol by carbon dioxide. IR spectra for the H+(CH3OH)(CO2)n (n=1–7) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.

关键词： Methanol Carbon dioxide Solvation infrared photodissociation spectroscopy Quantum chemical calculation

Structural and infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules

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Chinese Journal of Chemical Physics 2016年第1期29卷 31-37,I0001页

作者：孔祥涛雷鑫袁勤勤张冰冰赵志杨冬蒋述康戴东旭江凌中国科学院大连化学物理研究所分子反应动力学国家重点实验室能源材料化学协同创新中心大连116023 大连理工大学精细化工国家重点实验室大连116024 大连理工大学三束材料改性教育部重点实验室大连116024

The effect of solvation on the conformation of acetylene has been studied by adding one water molecule at a time. Quantum chemical calculations of the n＋（C2H2）（H2O）n （n=1-5） clusters indicate that the H2O molecules prefer to form the OH...Tr interaction rather than the CH...O interaction. This solvation motif is different from that of neutral （C2H2）（H2O）n （n=1-4） clusters, in which the H2O molecules prefer to form the CH...O and OH...C Hbonds. For the H＋（C2H2）（H2O）n cationic clusters, the first solvation shell consists of one ring structure with two OH...Tr H-bonds and three water molecules, which is completed at n=4. Simulated infrared spectra reveal that vibrational frequencies of OH... H-bonded O-H stretching afford a sensitive probe for exploring the solvation of acetylene by protonated water molecules. infrared spectra of the H＋（C2H2）（H2O）n （n=1-5） clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.

关键词： Acetylene Water Solvation infrared photodissociation spectroscopy Quantum chemical calculation

Mononuclear Carbonyl Anion Complexes of GroupsⅣandⅤMetals

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Chinese Journal of Chemical Physics 2022年第6期35卷 867-874,I0005-I0010,I0072页

作者： Shu-jun Lei Yang-yu Zhou Xiao-yang Jin Guan-jun Wang Ming-fei Zhou Collaborative Innovation Center of Chemistry for Energy Materials Department of ChemistryShanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsFudan UniversityShanghai 200438China

The anionic carbonyl complexes of groupsⅣandⅤmetals TM(CO)6,7(TM=Ti,Zr,Hf,V,Nb,Ta)are prepared in the gas phase using a laser vaporation-supersonic expansion ion *** infrared spectra of TM(CO)_(6,7)-anion complexes in the carbonyl stretching frequency region are measured by mass-selected infrared photodissociation *** six-coordinated TM(CO)_(6)-anions are determined to be the coordination saturate complexes for both the groupⅣand groupⅤ*** TM(CO)_(6)-complexes of groupⅣmetals(TM=Ti,Zr,Hf)are 17-electron complexes having a~2A1gground state with D3dsymmetry,while the TM(CO)_(6)-complexes of groupⅤmetals(TM=Ⅴ,Nb,Ta)are 18-electron species with a closed-shell singlet ground state possessing *** energy decomposition analyses indicate that the metal-CO covalent bonding is dominated by TM-(d)→(CO)6π-backdonation and TM-(d)←(CO)6σ-donation interactions.

关键词： infrared photodissociation spectroscopy Metal carbonyl complex 18-Electron rule Molecular structure

infrared Spectra,Structures and Bonding of Binuclear Transition Metal Carbonyl Cluster Ions

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Chinese Journal of Chemical Physics 2018年第1期31卷 1-11,I0001页

作者：王冠军周鸣飞复旦大学化学系能源材料化学协同创新中心上海市分子催化和功能材料重点实验室

Binuclear transition metal carbonyl clusters serve as the simplest models in understand- ing metal-metal and ligand bonding that are important organometallic chemistry catalysis. Binuclear first row transition metal carbonyl ions are produced via a pulsed laser vaporiza- tion/supersonic expansion cluster ion source in the gas phase. These ions are studied by mass-selected infrared photodissociation spectroscopy in the carbonyl stretching frequency region. Density functional theory calculations have been performed on the geometric struc- tures and vibrational spectra of the carbonyl ions. Their geometric and electronic structures are determined by comparison of the experimental IR spectra with the simulated spectra. The structure and the metM-metal and metal-CO bonding of both saturated and unsaturated homonuclear as well as heteronuclear carbonyl cluster cations and anions are discussed.

关键词： Transition metal carbonyl complex infrared photodissociation spectroscopy Metal-metal bonding Metal-ligand interaction The 18-electron rule

infrared photodissociation Spectroscopic and Theoretical Study of [Co（CO2）n]+ Clusters

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Chinese Journal of Chemical Physics 2019年第2期32卷 223-228,I0003页

作者： Dong Yang Ming-zhi Su Hui-jun Zheng Zhi Zhao Gang Li Xiang-tao Kong Hua Xie State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China University of Chinese Academy of Sciences Beijing 100049 China

The mass-selected infrared photodissociation (IRPD) spectroscopy was utilized to investigate the interactions of cationic cobalt with carbon dioxide molecules. Quantum chemical calculations were performed on the [Co(CO2)n]^+ clusters to identify the structures of the low-lying isomers and to assign the observed spectral features. All the [Co(CO2)n]^+(n=2-6) clusters studied here show resonances near the CO2 asymmetric stretch of free CO2 molecule. Experimental and calculated results indicate that the CO2 molecules are weakly bound to the Co+ cations in an end-on con guration via a charge-quadrupole electrostatic interaction. The present IRPD spectra of [Co(CO2)n]^+ clusters have been compared to those of Ar-tagged species ([Co(CO2)n]^+-Ar), which would provide insights into the tagging effect of rare gas on the weakly-bounded clusters.

关键词： Cationic cobalt Carbon dioxide Structure infrared photodissociation spectroscopy Quantum chemical calculation