Molecular structure of the C70 fullerene

Николаев, А. В.; Dennis, T. John S.; Prassides, Kosmas; Soper, A. K.

doi:10.1016/0009-2614(94)00432-3

Cited by 97 publications

(95 citation statements)

References 28 publications

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“…The overall dimensions of the cage, taken to be the distance between corresponding carbon atoms in the five-membered rings in the two caps (d 1 ) and the distance between the two farthest separated atoms on the equator (d 2 ), are also listed. This result is consistent with previous calculations and experimental results [17,18].…”

Section: Resultssupporting

confidence: 94%

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Ren

Jiang

2012

J Mol Model

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B3LYP/6-31G(d) hybrid HF/DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex of a C(70) cage with tetrahedrane (C(4)H(4)). It was demonstrated that the formation of the complex is endothermic, with a destabilization energy of 72.56 kcal mol(-1). C(4)H(4) is seated in the center of the C(70) cage and exists in molecular form inside the fullerene. C(4)H(4) endohedral doping slightly perturbs the molecular orbitals of C(70). The calculated HOMO-LUMO gaps, the electron affinity (EA), and the ionization potential (IP) indicate that C(4)H(4)@C(70) is more chemically reactive than C(70). The IR active modes and harmonic vibrational frequencies of C(4)H(4)@ C(70) are also discussed.

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Section: Resultssupporting

confidence: 94%

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Ren

Jiang

2012

J Mol Model

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“…It is known that C 70 has an ellipsoidal shape with long (0.796 nm) and short axes (0.712 nm) and has the highest aspect ratio (1:1.12) among fullerenes family. 37 Very recently, T.…”

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confidence: 99%

Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C₇₀ (n = 10, 11, and 12) Host–Guest Complexes: A Theoretical Insight into the Shortest C₇₀–Carbon Nanotube Peapod

2015

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The encapsulations of fullerene C 70 by carbon-nanorings are of great interest because, unlike the spheroidal C 60 , several distinct geometrical orientations are possible. Additionally, due to experimental difficulties, there is a great deal of opportunity for the computational efforts to deeply explore the intrinsic nature of π−π noncovalent interactions of the CPP carbon-nanoring⊃fullerene host−guest systems. In this paper, the structures and properties of the host−guest complexes formed with nanoring host [n]cycloparaphenylene (n =10, 11, and 12) ([n]CPP) and guest fullerene C 70 were detailed and explored by theoretical calculations. The results showed that three different kinds of quasi-inclusion configurations can be obtained for [10]CPP⊃C 70 and [11]CPP⊃C 70 host−guest complexes in which C 70 is lying, half-lying, and standing in the cavities of the hosts, respectively. However, there are only two kinds of stable configurations for [12]CPP⊃C 70 host−guest complexes in which C 70 is half-lying and standing in the cavities of the host [12]CPP, respectively. According to the relative values of the binding energies and thermodynamic information, the guest C 70 is apt to adopt lying, standing, and half-lying orientations in the cavities of [10]CPP, [11]CPP, and [12]CPP, respectively. The host−guest interaction regions were detected and visualized in real space based on the electron density and reduced density gradient (RDG). Additionally, IR, UV−visible−NIR, and 1 H NMR spectra of the hosts before and after the formations of the complexes have been simulated and discussed qualitatively, which may be helpful for further experimental investigations in the future.

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“…X-Ray diffraction and electron-diffraction analyses have been published for crystals containing unsubstituted C,, structures [8] and for two C,, derivatives [3a, b]. In addition, a powder neutron diffraction study of pure C, , was reported [9]. Most of these analyses were restricted to average D,, geometries, because the experimental data did not allow a more detailed interpretation.…”

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confidence: 99%

The X‐Ray Crystal Structures of a 1,9‐ and a 7,8‐Diels‐Alder monoadduct of C₇₀

Seiler

Herrmann

Diederich

1995

Helvetica Chimica Acta

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Accurate low-temperature X-ray crystal structures of the isomeric Diels-Alder monoadducts of C,, la, bridged at the [6,6] bond between C(1) and C(9), and Ib, bridged at the [6,6] bond bctween C(7) and C(8), have been determined. The latter structure is the first one solved for a 7,8-C7, monoadduct. The C,-symmetrical l a and C,-symmetrical l b co-crystallize with CS, molecules in the space groups P2,/c and Pnma, respectively, and the distances between bridgehead atoms are 1.603(3) and 1.584(3) A. The degree of pyramidalization of atoms involved in [6,6] bonds near the 'unsubstituted' pole and near the equator of the fullerene was estimated; it is shown for the unsubstituted pole region that atoms corresponding to C(1) and C(9) are slightly more pyramidal than those corresponding to C(7) and C(8), in agreement with ab initio calculations obtdrned for the C7, spheroid. Some aspects of the crystal packings are discussed.

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Molecular structure of the C70 fullerene

Cited by 97 publications

References 28 publications

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C₇₀ (n = 10, 11, and 12) Host–Guest Complexes: A Theoretical Insight into the Shortest C₇₀–Carbon Nanotube Peapod

The X‐Ray Crystal Structures of a 1,9‐ and a 7,8‐Diels‐Alder monoadduct of C₇₀

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Molecular structure of the C70 fullerene

Cited by 97 publications

References 28 publications

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C70 (n = 10, 11, and 12) Host–Guest Complexes: A Theoretical Insight into the Shortest C70–Carbon Nanotube Peapod

The X‐Ray Crystal Structures of a 1,9‐ and a 7,8‐Diels‐Alder monoadduct of C70

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Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C₇₀ (n = 10, 11, and 12) Host–Guest Complexes: A Theoretical Insight into the Shortest C₇₀–Carbon Nanotube Peapod

The X‐Ray Crystal Structures of a 1,9‐ and a 7,8‐Diels‐Alder monoadduct of C₇₀