Computed Gyration Tensors of Knotted Chiral and Achiral Topological Stereoisomers of C60 Cyclocarbons

Afton Gustafson, Sophia Sburlati, Bart Kahr

Research output: Contribution to journalArticlepeer-review

Abstract

The electronic origins of the computed optical rotations of the simplest chiral and achiral chemical knots with comparatively simple compositions and large, anticipated magnetoelectric polarizabilities are provided. Linear response theory (LRT) is used to calculate the gyration at 1064 nm of two knotted polyyne chains, topological stereoisomers of cyclo[60]carbon. One isomer is analogous to the trefoil knot with approximate D3 symmetry and the other to the figure eight knot with approximate S4 symmetry. The response in each case can be attributed largely to the magnetic dipole term that arises in a near degenerate E-like excited state. An oriented achiral figure eight knot is as optically active in some directions as the chiral knot in any direction, and its absolute eigenvalues are larger.

Original languageEnglish (US)
JournalChemPhysChem
DOIs
StateAccepted/In press - 2024

Keywords

  • cyclo[60]carbon
  • gyration
  • linear response theory
  • optical activity
  • optical rotation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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