ICCAS OpenIR
Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase
Hampe, Oliver1,2; Karpuschkin, Tatjana1,2; Vonderach, Matthias1,2; Weis, Patrick1,2; Yu, Yuming3; Gan, Liangbing3,4; Klopper, Wim2,5,6; Kappes, Manfred M.1,2,6
2011
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume13Issue:20Pages:9818-9823
AbstractThe 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.
DOI10.1039/c1cp20307j
Indexed BySCI
Language英语
WOS IDWOS:000290224900086
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:24[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73038
Collection中国科学院化学研究所
Corresponding AuthorHampe, Oliver
Affiliation1.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
Recommended Citation
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.
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