Structure of hexa-sulfobutyl fullerenes: A computational study

Zdeněk Slanina; Filip Uhlík; Long Y. Chiang; Ludwik Adamowicz

doi:10.1081/FST-120016528

Structure of hexa-sulfobutyl fullerenes: A computational study

Zdeněk Slanina
, Filip Uhlík
, Long Y. Chiang
, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Quantum-chemical computations are reported for hexa-sulfobutyl fullerenes C₆₀((CH₂)₄SO₃H)₆ (FC4S). FC4S represent novel water-soluble fullerene derivatives with an enhanced radical scavenging activity and also possible potential for materials science. The computations have been carried out with the standard version of the PM3 semiempirical quantum-chemical method. It is found out that the lowest among the computed eight FC4S species has the structural pattern already observed for C₆₀Cl₆. However, a larger-scale search is at present prevented by the demands on computational resources.

Original language	English (US)
Pages (from-to)	363-372
Number of pages	10
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	10
Issue number	4
DOIs	https://doi.org/10.1081/FST-120016528
State	Published - 2002

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

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10.1081/FST-120016528

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title = "Structure of hexa-sulfobutyl fullerenes: A computational study",

abstract = "Quantum-chemical computations are reported for hexa-sulfobutyl fullerenes C60((CH2)4SO3H)6 (FC4S). FC4S represent novel water-soluble fullerene derivatives with an enhanced radical scavenging activity and also possible potential for materials science. The computations have been carried out with the standard version of the PM3 semiempirical quantum-chemical method. It is found out that the lowest among the computed eight FC4S species has the structural pattern already observed for C60Cl6. However, a larger-scale search is at present prevented by the demands on computational resources.",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Chiang, \{Long Y.\} and Ludwik Adamowicz",

note = "Funding Information: The reported research has been supported by the National Science Council, Taiwan, Republic of China. The authors also thank the National Center for High-Performance Computing in Hsinchu, Taiwan, Republic of China, and the High Performance Computing of the University of Arizona, Tucson. Initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut f{\"u}r Chemie (Otto-Hahn-Institut).",

year = "2002",

doi = "10.1081/FST-120016528",

language = "English (US)",

volume = "10",

pages = "363--372",

journal = "Fullerenes Nanotubes and Carbon Nanostructures",

issn = "1536-383X",

publisher = "Taylor and Francis Ltd.",

number = "4",

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T2 - A computational study

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Chiang, Long Y.

AU - Adamowicz, Ludwik

N1 - Funding Information: The reported research has been supported by the National Science Council, Taiwan, Republic of China. The authors also thank the National Center for High-Performance Computing in Hsinchu, Taiwan, Republic of China, and the High Performance Computing of the University of Arizona, Tucson. Initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut für Chemie (Otto-Hahn-Institut).

PY - 2002

Y1 - 2002

N2 - Quantum-chemical computations are reported for hexa-sulfobutyl fullerenes C60((CH2)4SO3H)6 (FC4S). FC4S represent novel water-soluble fullerene derivatives with an enhanced radical scavenging activity and also possible potential for materials science. The computations have been carried out with the standard version of the PM3 semiempirical quantum-chemical method. It is found out that the lowest among the computed eight FC4S species has the structural pattern already observed for C60Cl6. However, a larger-scale search is at present prevented by the demands on computational resources.

AB - Quantum-chemical computations are reported for hexa-sulfobutyl fullerenes C60((CH2)4SO3H)6 (FC4S). FC4S represent novel water-soluble fullerene derivatives with an enhanced radical scavenging activity and also possible potential for materials science. The computations have been carried out with the standard version of the PM3 semiempirical quantum-chemical method. It is found out that the lowest among the computed eight FC4S species has the structural pattern already observed for C60Cl6. However, a larger-scale search is at present prevented by the demands on computational resources.

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JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

IS - 4

ER -

Structure of hexa-sulfobutyl fullerenes: A computational study

Abstract

ASJC Scopus subject areas

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