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Sequential bonding of CO molecules to a titanium dimer: A photoelectron velocity-map imaging spectroscopic and theoretical study of Ti-2(CO)(n)(-) (n=1-9)
Zou, Jinghan1,2; Xie, Hua1; Dai, Dongxu1; Tang, Zichao3; Jiang, Ling1
刊名JOURNAL OF CHEMICAL PHYSICS
2016-11-14
DOI10.1063/1.4966261
145期:18
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
关键词[WOS]CARBONYL CLUSTER CATIONS ; INFRARED PHOTODISSOCIATION SPECTROSCOPY ; DENSITY-FUNCTIONAL-THEORY ; ABLATED IRON ATOMS ; GAS-PHASE ; COPPER CARBONYLS ; SOLID ARGON ; SPECTRA ; MONOXIDE ; SURFACE
英文摘要Binuclear titanium carbonyl cluster anions, Ti-2(CO)(n)(-) (n = 4-6), are produced via a laser vaporization supersonic cluster source and characterized by mass-selected photoelectron velocity-map imaging spectroscopy. Quantum chemical calculations are carried out for Ti-2(CO)(n)(-) (n = 1-9) to explore the trend of sequential bonding of CO molecules to a titanium dimer. It has been found that the CO molecules bind to Ti-2 in a side-on fashion and form a stable Ti-2[eta(2)(mu(2)-C,O)](3) structure at n = 3, the motif of which retains up to n = 5. Starting at n = 6, a new building block of two CO groups side-on-bonded to Ti-2 is favored, the structure of which persists up to n = 9. In the larger clusters (n = 6-9), the side-on-bonded CO molecule can be stabilized via the removal of two electrons from an anionic titanium carbonyl, which is different from the effect of charge on CO binding in rhodium carbonyls where bridge-bonded CO molecules are selectively destabilized by the removal of an electron from a neutral rhodium carbonyl. The present study provides a stepwise picture for molecular-level understanding of CO bonding on transition-metal clusters, which is directly relevant to the elementary processes of CO at metal catalysts. Published by AIP Publishing.
语种英语
WOS记录号WOS:000388616100020
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150419
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat iChEM, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China
2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
3.Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
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Zou, Jinghan,Xie, Hua,Dai, Dongxu,et al. Sequential bonding of CO molecules to a titanium dimer: A photoelectron velocity-map imaging spectroscopic and theoretical study of Ti-2(CO)(n)(-) (n=1-9)[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(18).
APA Zou, Jinghan,Xie, Hua,Dai, Dongxu,Tang, Zichao,&Jiang, Ling.(2016).Sequential bonding of CO molecules to a titanium dimer: A photoelectron velocity-map imaging spectroscopic and theoretical study of Ti-2(CO)(n)(-) (n=1-9).JOURNAL OF CHEMICAL PHYSICS,145(18).
MLA Zou, Jinghan,et al."Sequential bonding of CO molecules to a titanium dimer: A photoelectron velocity-map imaging spectroscopic and theoretical study of Ti-2(CO)(n)(-) (n=1-9)".JOURNAL OF CHEMICAL PHYSICS 145.18(2016).
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