Buckybowl Structure of Sumanenes and Analogous Compounds Induced by the Pseudo Jahn-Teller Effect
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GORINCHOY, Natalia, ARSENE, Ion, BERSUKER, Isaac. Buckybowl Structure of Sumanenes and Analogous Compounds Induced by the Pseudo Jahn-Teller Effect. In: Electron-vibration phenomena in molecules and solids: Symmetry breaking and beyond: Symposium on the Jahn-Teller Effect, 24-29 iunie 2018, Santander. Santander, Spain: University of Cantabria, 2018, Ediția a XXIV-a, p. 49.
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Electron-vibration phenomena in molecules and solids: Symmetry breaking and beyond
Ediția a XXIV-a, 2018
Simpozionul "Electron-vibration phenomena in molecules and solids: Symmetry breaking and beyond"
Santander, Spania, 24-29 iunie 2018

Buckybowl Structure of Sumanenes and Analogous Compounds Induced by the Pseudo Jahn-Teller Effect


Pag. 49-49

Gorinchoy Natalia1, Arsene Ion12, Bersuker Isaac3
 
1 Institute of Chemistry,
2 Tiraspol State University,
3 University of Texas at Austin
 
Disponibil în IBN: 18 iunie 2020



Teza

A series of bowl shaped molecular systems containing five, six, or more carbon
rings (see Fig. for sumanenes) may serve as structural models of fullerenes and
nanotubes, with possible potential applications in molecular electronics. In
direct electronic structure calculations the main property of these compounds,
their buckled bowl shape, is assumed, not explained. Meanwhile, from the
general theory [1] it follows that the deviation from the high-symmetry planar
configuration of these compounds is induced by the pseudo Jahn-Teller effect
(PJTE). Encouraged by this understanding, we performed electronic structure
calculations of the ground and several excited states for a series of sumanene
and its derivatives, as well as some other similar systems, and revealed the main
excited states that contribute to the bowl instability of the ground state, and the
numerical values of the parameters of the PJTE. Among other details, the
analysis of the PJTE in these systems shows how tri-atomic substitutions in
sumanenes influence their buckling instability, especially the intriguing origin
of the difference between tri-oxygen and tri-sulfur substitutions, the former
being much stronger than the latter. These data are important also in view of
possible applications that may require manipulation of the bowl structure by
means of external (targeted) influence of the PJTE parameters, as described
recently [2, 3].

[1] I. B. Bersuker; Chem. Rev. 113 1351 (2013).
[2] I. B. Bersuker; FlatChem 6 11 (2017).
[3] N. Gorinchoy; Intern. J. Org. Chem. 8 142 (2018).