Electronic and steric mechanisms in mono- and double-fluorination of Cs-C60Cl6

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

2 Scopus Citations
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Author(s)

  • Feng ZHOU
  • Xianwen WEI
  • Haibin SU
  • Qiang FU
  • Qunxiang LI

Detail(s)

Original languageEnglish
Pages (from-to)2727-2738
Journal / PublicationModern Physics Letters B
Volume22
Issue number28
Publication statusPublished - 10 Nov 2008
Externally publishedYes

Abstract

The ab initio studies of C60Cl5+ isomers clearly show the delicate change from sp3 carbon to sp2 carbon inside two five-membered rings of these structures, as analyzed by both geometry and electron delocalization of adjacent bonds next to both rings. Electronic origin of 2-C60Cl5+ with the highest energy among isomers is attributed to the relative increase in orbital energies, localized spatial feature due to lone pairs of chlorines, and π* characteristics for corresponding molecule orbitals. The steric effect not only favors fluorine over phenyl in substituting Cl connected with the 2-C, but also predominates configurations of double-substituted isomers. This work suggests that Cs-C60Cl6 can serve as one practical substituting template for synthesizing Cs-C60F6. © 2008 World Scientific Publishing Company.

Research Area(s)

  • DFT, Electronic structure, Fluorination, Steric effect

Citation Format(s)

Electronic and steric mechanisms in mono- and double-fluorination of Cs-C60Cl6. / ZHOU, Feng; WEI, Xianwen; SU, Haibin et al.
In: Modern Physics Letters B, Vol. 22, No. 28, 10.11.2008, p. 2727-2738.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review