Email this article A Quantum Chemical Study of C60Cl30, C60(OH)30 Molecules and Fe@C60(OH)30 Endocomplex
- Authors: Semenov S.G.1, Bedrina M.E.2, Titov A.V.1,2
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Affiliations:
- National Research Center “Kurchatov Institute”
- St. Petersburg State University
- Issue: Vol 59, No 3 (2018)
- Pages: 506-511
- Section: Article
- URL: https://journal-vniispk.ru/0022-4766/article/view/161903
- DOI: https://doi.org/10.1134/S0022476618030022
- ID: 161903
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Abstract
(U)PBE0/cc-pVDZ method is used to study the structure of C60Cl30, C60(OH)30 molecules and Fe@C60(OH)30 endocomplex. The triplet state of the endocomplex is shown to be the lowest in energy among its four states corresponding to different spin multiplicities and positions of Fe nucleus within the fullerene cavity. This state is characterized by bonding between the iron atom and one of two benzenoid cycles of the carbon cage, six internuclear Fe–C distances (208 pm), and 1s22s22p63s23p63d7.24s0.14p0.3 electron configuration of iron with spin population of 2.36.
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About the authors
S. G. Semenov
National Research Center “Kurchatov Institute”
Email: m.bedrina@mail.ru
Russian Federation, Gatchina
M. E. Bedrina
St. Petersburg State University
Author for correspondence.
Email: m.bedrina@mail.ru
Russian Federation, St. Petersburg
A. V. Titov
National Research Center “Kurchatov Institute”; St. Petersburg State University
Email: m.bedrina@mail.ru
Russian Federation, Gatchina; St. Petersburg
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