Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase

doi:10.1039/c1cp20307j

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	Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase
	Hampe, Oliver 1,2; Karpuschkin, Tatjana 1,2; Vonderach, Matthias 1,2; Weis, Patrick 1,2; Yu, Yuming 3; Gan, Liangbing 3,4; Klopper, Wim 2,5,6; Kappes, Manfred M.1,2,6
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2011
卷号	13 期号:20 页码:9818-9823
ISSN号	1463-9076
DOI	10.1039/c1cp20307j
英文摘要	The gas-phase unimolecular decay kinetics of an anionic, open-cage [ 60] fullerene derivative encapsulating one water molecule is studied by means of black-body IR radiation induced dissociation (BIRD) in the temperature programmable ion trap of a Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer. The primary reaction channel observed is escape of the water molecule from the fullerenoid bowl. The rate constants for this water loss as a function of temperature are evaluated using the Arrhenius equation to yield an activation energy of 104 perpendicular to 4 kJ mol(-1). A complementary ion mobility spectrometry study contrasting the water-encapsulated and the empty fullerene cages finds identical collision cross sections to within experimental error-supporting the structural assignment of this gas-phase anion as an endohedral (i.e. encapsulated) species. Both experiments were compared with quantum-chemical computations which well-describe the transition state for water desorption and the concomitant binding and activation energies.
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000290224900086
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/73037]
专题	中国科学院化学研究所
通讯作者	Hampe, Oliver
作者单位	1.KIT, Abt Phys Chem Mikroskop Syst, Inst Phys Chem, D-76049 Karlsruhe, Germany 2.KIT, Inst Nanotechnol, D-76049 Karlsruhe, Germany 3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, CAS Key Lab Organ Solids, Inst Chem, Beijing 100080, Peoples R China 4.Beijing Univ, Key Lab Bioorgan Chem & Mol Engn, Minist Educ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 5.KIT, Abt Theoret Chem, Inst Phys Chem, D-76049 Karlsruhe, Germany 6.KIT, DFG Ctr Funct Nanostruct CFN, D-76049 Karlsruhe, Germany
推荐引用方式 GB/T 7714	Hampe, Oliver,Karpuschkin, Tatjana,Vonderach, Matthias,et al. Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(20):9818-9823.
APA	Hampe, Oliver.,Karpuschkin, Tatjana.,Vonderach, Matthias.,Weis, Patrick.,Yu, Yuming.,...&Kappes, Manfred M..(2011).Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(20),9818-9823.
MLA	Hampe, Oliver,et al."Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.20(2011):9818-9823.