Literature DB >> 21449547

Continuous symmetry of C60 fullerene and its derivatives.

E F Sheka1, B S Razbirin, D K Nelson.   

Abstract

Conventionally, the I(h) symmetry of fullerene C(60) is accepted, which is supported by numerous calculations. However, this conclusion results from the consideration of the molecule electron system, of its odd electrons in particular, in a closed-shell approximation without taking the electron spin into account. Passing to the open-shell approximation has led to both the energy and the symmetry lowering up to C(i). Seemingly contradicting to a high-symmetry pattern of experimental recording, particularly concerning the molecule electronic spectra, the finding is considered in this Article from the continuous symmetry viewpoint. Exploiting continuous symmetry measure and continuous symmetry level approaches, it was shown that formal C(i) symmetry of the molecule is by 99.99% I(h). A similar continuous symmetry analysis of the fullerene monoderivatives gives a reasonable explanation of a large variety of their optical spectra patterns within the framework of the same C(1) formal symmetry exhibiting a strong stability of the C(60) skeleton. TOC color pictures present chemical portrait of C(60) in terms of atomic chemical susceptibility (Sheka, E. Fullerenes: Nanochemistry, Nanomagnetism, Nanomedicine, Nanophotonics; CRC Press: Taylor and Francis Group, Boca Raton, 2011).

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Year:  2011        PMID: 21449547     DOI: 10.1021/jp109128v

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  2 in total

1.  Computational synthesis of C₆₀ cyano- and azopolyderivatives.

Authors:  Elena F Sheka
Journal:  J Mol Model       Date:  2011-07-15       Impact factor: 1.810

2.  Unraveling the Origin of Symmetry Breaking in H2 O@C60 Endofullerene Through Quantum Computations.

Authors:  Orlando Carrillo-Bohórquez; Álvaro Valdés; Rita Prosmiti
Journal:  Chemphyschem       Date:  2022-03-14       Impact factor: 3.520

  2 in total

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