Structure of hexa-sulfobutyl fullerenes: A computational study

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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)363-372
Number of pages10
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume10
Issue number4
DOIs
StatePublished - 2002

Fingerprint

Fullerenes
fullerenes
Scavenging
scavenging
Materials science
materials science
resources
Derivatives
Water
water
fullerene C60

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Science(all)
  • Atomic and Molecular Physics, and Optics

Cite this

Structure of hexa-sulfobutyl fullerenes : A computational study. / Slanina, Zdeněk; Uhlík, Filip; Chiang, Long Y.; Adamowicz, Ludwik.

In: Fullerenes Nanotubes and Carbon Nanostructures, Vol. 10, No. 4, 2002, p. 363-372.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Chiang, Long Y. ; Adamowicz, Ludwik. / Structure of hexa-sulfobutyl fullerenes : A computational study. In: Fullerenes Nanotubes and Carbon Nanostructures. 2002 ; Vol. 10, No. 4. pp. 363-372.
@article{09cf5f7f481340058d8ea90636aca839,
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 = "Zdeněk Slanina and Filip Uhl{\'i}k and Chiang, {Long Y.} and Ludwik Adamowicz",
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",

}

TY - JOUR

T1 - Structure of hexa-sulfobutyl fullerenes

T2 - A computational study

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Chiang, Long Y.

AU - Adamowicz, Ludwik

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.

UR - http://www.scopus.com/inward/record.url?scp=0036919256&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036919256&partnerID=8YFLogxK

U2 - 10.1081/FST-120016528

DO - 10.1081/FST-120016528

M3 - Article

AN - SCOPUS:0036919256

VL - 10

SP - 363

EP - 372

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

SN - 1536-383X

IS - 4

ER -