Ca
              @
                C
                  82
           isomers: Computed temperature dependency of relative concentrations

Slanina, Zdenêk; Kobayashi, Kaoru; Nagase, Shigeru

doi:10.1063/1.1641004

Cited by 42 publications

(29 citation statements)

References 49 publications

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“…There were still three other low energy species-C s , C 2 , and C 3n . The combined stability computations are now also available [31] for the full set of nine isomers of Ca@C 82 considered in Ref. [5].…”

Section: Resultsmentioning

confidence: 99%

Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

Slanina

Adamowicz

Kobayashi

et al. 2005

Molecular Simulation

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The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C 72 , six isomers of Ca@C 74 , nine isomers of Ca@C 82 , and four isomers of La@C 82 are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy -entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.

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Section: Resultsmentioning

confidence: 99%

Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

Slanina

Adamowicz

Kobayashi

et al. 2005

Molecular Simulation

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“…Whaley and coworkers report 5.6 eV for Gd@C 82 [54]. Relative energies (relative to the most stable isomer) have been calculated for Ca@C 82 [55] and La 2 @C 80 [8].…”

Section: Discussionmentioning

confidence: 97%

The stability of singly and multiply charged La@C80 and La@C82 ions determined from kinetic energy release measurements

Feil

Głuch

Matt-Leubner

et al. 2006

International Journal of Mass Spectrometry

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“…5,37-47 1,4-Dithiin is the smallest member of compounds 1-9 to have been widely studied. [6][7][8][9][10][11][12][13][14][15][16][17] In 2001, the structures of [X-UT-Y] (X = 6, 9, 12, 15, 18, 21, 24 and 27; Y = 2-9) 1-9 were reported by Tsuchiya et al 37 In that report, 1 H and 13 C NMR signals, X-ray crystallography and ORTEP drawings, cavity size, and UV spectral data of [X-UT-Y] 1-9 were considered carefully. 37 38 The endohedral metallofullerenes and complexes with the thiocrown ethers have shown interesting properties for applications and studies.…”

Section: Introductionmentioning

confidence: 99%

“…The (Sc 2 ) +4 @(C 84 ) −4 formal charges are assigned to the metallofullerene, in agreement with recent chromatographic results from Dorn. [5][6][7][8][9][10][11][12][13][14][15][16] The formal charges for Er 2 @C 82 were assigned as (Er 2 ) +6 @C 82 −6 . 6,16,60 The voltammetery of Sc 2 @C 84 is nearly identical to that of Er 2 @C 82 , suggesting that the identity of the encapsulated metal ion does not influence the electronic structure of dimetallic metallofullerenes (DMFs).…”

Section: Introductionmentioning

confidence: 99%

Theoretical and Quantitative Structural Relationship Studies of Electrochemical Properties of the Nanostructures ofCis-Unsaturated Thiocrown Ethers and Their Supramolecular Complexes [X-UT-Y][M@C₈₂] (M˭Ce, Gd)

Taherpour

2010

Phosphorus, Sulfur, and Silicon and the Related Elements

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The endohedral lanthanidofullerenes, an important type of organolanthanides, are stabilized by the delocalization of the negative charges on the cages of fullerenes. Since the discovery of these classes of carbon compounds and their unusual structures and properties of these molecules, many potential applications have been suggested. Unsaturated thiocrown ethers with cis-geometry are a group of crown ethers that, in light of the size of their cavities and their conformational restriction compared to a corresponding saturated system (1-9), demonstrate interesting properties for physicochemical studies. Endohedral lanthanidofullerenes M@C x (x = 82 and M = Ce, Gd) were introduced as a new class of the spherical fullerene group with unique properties. Formation of endohedral metallofullerenes is thought to involve the transfer of electrons from the encapsulated metal atom(s) to the surrounding fullerene cage. Two of these molecules are the Ce@C 82 (10) and Gd@C 82 (11). The supramolecular complexes of 1-9 with Ce@C 82 (10) and Gd@C 82 (11) have been shown to possess a host-guest interaction for electron transfer processes, and these behaviors have previously been reported. Topological indices have been successfully used to construct effective and useful mathematical methods for finding good relationships between structural data and the various chemical and physical properties. To establish a good structural relationship between the structures of 1-9 and M@C x that were introduced here, an index that is represented as µ cs was utilized. This index is the ratio of summation of the number of carbon atoms (n c ) and the number of sulfur atoms (n s ) to the product of these two numbers for 1-9. In this study, the relationship between this index and oxidation potential ( ox E 1 ) of 1-9, as well as the free energy of electron transfer ( G et , by the Rehm-Weller equation) between 1-9 and 10 and 11 as [X-UT-Y][Ce@C 82 ] (12) and [X-UT-Y][Gd@C 82 ] (13) complexes, is presented.

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Ca @ C 82 isomers: Computed temperature dependency of relative concentrations

Cited by 42 publications

References 49 publications

Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

The stability of singly and multiply charged La@C80 and La@C82 ions determined from kinetic energy release measurements

Theoretical and Quantitative Structural Relationship Studies of Electrochemical Properties of the Nanostructures ofCis-Unsaturated Thiocrown Ethers and Their Supramolecular Complexes [X-UT-Y][M@C₈₂] (M˭Ce, Gd)

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Ca @ C 82 isomers: Computed temperature dependency of relative concentrations

Cited by 42 publications

References 49 publications

Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82

Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82

The stability of singly and multiply charged La@C80 and La@C82 ions determined from kinetic energy release measurements

Theoretical and Quantitative Structural Relationship Studies of Electrochemical Properties of the Nanostructures ofCis-Unsaturated Thiocrown Ethers and Their Supramolecular Complexes [X-UT-Y][M@C82] (M˭Ce, Gd)

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Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂

Theoretical and Quantitative Structural Relationship Studies of Electrochemical Properties of the Nanostructures ofCis-Unsaturated Thiocrown Ethers and Their Supramolecular Complexes [X-UT-Y][M@C₈₂] (M˭Ce, Gd)