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Science China Chemistry 2010年第2期53卷 327-336页

作者： ZHAO YanYing zhou mingfei Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative MaterialsAdvanced Materials LaboratoryFudan UniversityShanghai 200433China

In this review, we summarize our recent results on matrix isolation infrared spectroscopic studies and theoretical investigations of noble gas-transition metal oxide complexes. The results show that some transition metal oxide species trapped in solid noble gas matrices are chemically coordinated by one or multiple noble gas atoms forming noble gas complexes and, hence, cannot be regarded as isolated species. Noble gas coordination alters the vibrational frequencies as well as the geometric and electronic structures of transition metal oxide species trapped in solid noble gas matrixes. The interactions between noble gas atoms and transition metal oxides involve ion-induced dipole interactions as well as chemical bonding interactions. Periodic trends in the bonding in these noble gas-transition metal complexes are discussed.

关键词： noble gas complexes transition metal oxides matrix isolation infrared spectroscopy

Reactive resonance and the role of electron angular momentum

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The Innovation 2021年第3期2卷 9-10页

作者： mingfei zhou Kopin Liu Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative MaterialsFudan UniversityShanghai 200438China State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China

Understanding the reaction mechanism at the atomic and molecular level is a central task of *** the Born-Oppenheimer approximation,a chemical reaction is envisioned as nuclear dynamics evolving from reactants to products on a potential energy surface(PES).To reveal the detailed mechanistic origin of such an old bond-breaking and new bond-forming process,a measurement of state-to-state differential cross-sections(DCSs)is *** fine structure often serves as a fingerprint to identify quantum dynamics phenomena in a bimolecular reactive *** of these fine structures is,however,difficult,because the interference feature may appear in the state-to-state DCSs only with very high angular resolution。

关键词： chemistry. angular momentum

On the oxidation states of metal elements in MO-3(M=V,Nb,Ta,Db,Pr,Gd,Pa)anions

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Science China Chemistry 2016年第4期59卷 442-451页

作者： Jing Su Shuxian Hu Wei Huang mingfei zhou Jun Li Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education Department of ChemistryTsinghua UniversityBeijing 100084China Collaborative Innovation Center of Chemistry for Energy Materials Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Department of ChemistryFudan UniversityShanghai 200433China

Relativistic quantum chemistry investigations are carried out to tackle the puzzling oxidation state problem in a series of MO3 trioxide anions of all d- and f-block elements with five valence electrons. We have shown here that while the oxidation states of V, Nb, Ta, Db, Pa are, as usual, all ＋V with divalent oxygen O（-II） in MO3- anions, the lanthanide elements Pr and Gd cannot adopt such high ＋V oxidation state in similar trioxide anions. Instead, lanthanide element Gd retains its usual ＋III oxi- dation state, while Pr retains a ＋IV oxidation state, thus forcing oxygen into a non-innocent ligand with an uncommon mono- valent radical （O＇） of oxidation state -I. A unique Pr＂- ＂（0）3 biradical with highly delocalized unpairing electron density on Pr（IV） and three O atoms is found to be responsible for stabilizing the monovalent-oxygen species in PRO3- ion, while GdO3 ion is in fact an OGd＋（O22-） complex with Gd（III）. These results show that a naive assignment of oxidation state of a chemical element without electronic structure analysis can lead to erroneous conclusions.

关键词： oxidation state non-innocent ligand biradical lanthanide trioxide anion

A collinear tandem time-of-flight mass spectrometer for infrared photodissociation spectroscopy of mass-selected ions

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Science China Chemistry 2014年第1期57卷 172-177页

作者： WANG GuanJun CHI ChaoXian XING XiaoPeng DING ChuanFan zhou mingfei Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Department of Chemistry Fudan University College of Materials Sciences and Opto-Electronic Technology Graduate University of Chinese Academy of Sciences

An apparatus based on collinear tandem time-of-flight mass spectrometer has been designed for the measurement of infrared photodissociation spectroscopy of mass-selected ions in the gas *** ions from a pulsed laser vaporization supersonic ion source are skimmed and mass separated by a Wiley-McLaren time-of-flight mass *** ion of interest is mass selected,decelerated and dissociated by a tunable IR *** fragment and parent ions are reaccelerated and mass analyzed by the second time-of-flight mass spectrometer.A simple new assembly integrated with mass gate,deceleration and reacceleration ion optics was designed,which allows us to measure the infrared spectra of mass selected ions with high sensitivity and easy timing synchronization.

关键词： infrared photodissociation spectroscopy,time-of-flight mass spectrometer,mass selection,ion spectroscopy

Infrared photodissociation spectroscopy of mass-selected cluster ions in the gas phase

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Infrared photodissociation spectroscopy of mass-selected clu...

第十三届全国化学动力学会议

作者： mingfei zhou Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Fudan University

＜正＞Infrared photodissociation spectroscopy is used to investigate the infrared spectra of cluster ions in the gas phase. The cluster ions are produced via a laser vaporization supersonic cluster source. The ions of interest are each mass-selected and their infrared spectra are measured via infrared photodissociation spectroscopy using a collinear tandem time-of-flight mass spectrometer. The structures of the ions are

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INFRARED SPECTRA OF BARIUM CARBONYLS IN NEON MATRICES

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INFRARED SPECTRA OF BARIUM CARBONYLS IN NEON MATRICES

第十五届全国化学动力学会议

作者：吴萱 mingfei zhou Department of Chemistry Fudan University

＜正＞The reaction of Ba+CO has been studied for decades,however,only the product Ba CO has been detected by broad banded chemiluminescence owing to its difficultyof charge ***,we observed the infrared spectra of novel Barium Carbonyls in the solid Nematrices at 3.0 *** products Ba（CO）n（n=1,2,3,4）and Ba 2（CO）n（n=1,2）were identified by isotopic substitution（13 CO and C 16 O）and by correlation with B3LYP calculations.

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Infrared Photodissociation Spectroscopy of Carbonyl Bonding on Oxophilic Metal Centers

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Infrared Photodissociation Spectroscopy of Carbonyl Bonding ...

第十三届全国化学动力学会议

作者： Xiaojie zhou Jieming Cui Guanjun Wang mingfei zhou Department of Chemistry Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials Fudan University

＜正＞Transition metal carbonyl clusters have been widely studied for their important role in organometallic chemistry and catalysis. [1-2] Homoleptic mononuclear and dinuclear metal carbonyls are the simplest represe...

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Conversion from Cyclic to Chain Structure in Boron Carbonyl Clusters:A Study of Infrared Spectroscopy of B3(CO)n+ n=3-6

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Conversion from Cyclic to Chain Structure in Boron Carbonyl ...

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： Jiaye Jin Guanjun Wang mingfei zhou Department of Chemistry Fudan University

Boron is an interesting element with unusual polymorphism.B is the smallest cluster in the series of pure boron clusters,which plays an important role for maintaining the 3c-2e bonds in planar and fullerene *** studies on B compounds all show great stability with 2πaromaticity[1-3].Here,we report a study of infrared photodissociation spectroscopy for the B(CO)n(n=3)clusters in the carbonyl stretching frequency *** clusters were generated via a laser vaporization ion source in a pulse molecule beam in gas phase;and Density functional theory was carried out in the comparison between the simulated results and the experimental *** B(CO)has a Dsymmetry with a Huckelπaromatic B ring,whereas the B(CO)is characterized to have a Dstructure with a linear Boron *** B(CO)is also determined to have a chain Boron framework with *** B(CO)takes B(CO)as the core with a tagging carbonyl *** found,as the increase of the ligand number around the B unit,repulsion energies between ligands *** thus,the boron frameworks are more like to form chain structures rather than the ring-like *** result provides a fundamental understanding of ligand contributions on the B structure in the boron clusters.

关键词： Boron Carbonyl Clusters Infrared Photodissociation Spectroscopy Theoretical Calculations Ligand contributions B3

Pentavalent Lanthanide Nitride-Oxides: NPrO and NPrO—

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Pentavalent Lanthanide Nitride-Oxides: NPrO and NPrO—

第十三届全国量子化学会议

作者： Shu-Xian Hu mingfei zhou Jun Li Department of Chemistry Tsinghua University Beijing Computational Science Research Center Department of Chemistry Fudan University

The chemistry of lanthanides is dominated by the low-valent +III or +II oxidation states due to the chemical inertness of the 4f valence electrons. Until recently the highest known oxidation state of the whole lanthanide series had been +IV, as is found commonly in Ce as well as in Pr, Nd, Tb and Dy [1].No pentavalent lanthanide compounds with +V oxidation states had been experimentally confirmed until recently when the praseodymium oxide species PrO4 and PrO2+ prepared in the gas phase and in solid noble-gas matrices were confirmed as species with unprecedented Pr（V） oxidation state [2].Combined infrared spectroscopy and quantum chemistry studies reveal that NPrO and its NPrO—anion are also pentavalent praseodymium species with Pr刱N and Pr=O multiple bonds [3]. Theoretical calculations suggest that NPrO is weakly coordinated by noble gas atoms in solid noble gas *** electronic structures and bonding analysis will be presented in this work.

关键词： pentavalent lanthanide oxidation state +V lanthanide electronic structure CASPT2

Infrared Spectroscopic and Theoretical Study of the HCnO+(n=5-12) Cations

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Infrared Spectroscopic and Theoretical Study of the HCnO+(n=...

第十五届全国化学动力学会议

作者：李巍 Jiaye Jin Guanjun Wang mingfei zhou Department of Chemistry Shanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsFudan University

Carbon chains and derivatives are highly active species, which are widely existed as reactive intermediates in many chemical processes including atmospheric chemistry, hydrocarbon combustion, as well as interstellar chemistry. The carbon chain cations, HCO(n = 5-12) are produced via pulsed laser vaporization of a graphite target in supersonic expansions containing carbon monoxide and hydrogen. The infrared spectra are measured via mass-selected infrared photodissociation spectroscopy of the CO "tagged" [HCO·CO] cation complexes in the 1600-3500 cm region. The geometries and electronic ground states of these cation complexes are determined by their infrared spectra compared to the predications of theoretical calculations. All the HCO(n = 5-12) core cations are characterized to be linear carbon chain derivatives terminated by hydrogen and oxygen. The HCO cations with odd numbers of carbon atoms have closed-shell singlet ground states with polyyne-like structures, while those with even numbers of carbon atoms have triplet ground states with allene-like structures.

关键词： Carbon chain cations infrared photodissociation spectroscopy theoretical calculations polyyne-like carbon chain allene-like carbon chain