A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings

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Publikace nespadá pod Fakultu sportovních studií, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
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BADRI Zahra FOROUTANNEJAD Cina RASHIDI-RANJBAR Parviz

Rok publikování 2013
Druh Článek v odborném periodiku
Časopis / Zdroj Computational and Theoretical Chemistry
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www http://www.sciencedirect.com/science/article/pii/S2210271X13000273
Doi http://dx.doi.org/10.1016/j.comptc.2013.01.005
Obor Fyzikální chemie a teoretická chemie
Klíčová slova Fullerene; D7d point group; DFT; QTAIM; Magnetizability; Metallocenoid
Popis Our theoretical studies suggest that a novel isomer of [84]fullerenes with D7d point group symmetry is kinetically stable. This novel structure contains two heptagons, 28 hexagons and 14 pentagons. Studying the electronic properties shows that the molecule has a Singlet ground state and the Singlet–Triplet energy gap is about 31.0 kcal mol1. In addition, the HOMOLUMO energy gap of the molecule is 2.261 eV, which confirms kinetic stability of the molecule. Studying the magnetizability of the molecule suggests presence of strong diatropic electronic currents, i.e. magnetic aromaticity, in this molecule. Since our newly proposed structure is a high energy fullerene, we suggested a method for synthesis of the molecule based on the application of a template. The Mo2 molecule is suggested as a template for synthesis of the D7d–C84 since complexes containing two 7membered carbon rings and a Mo2 system have been experimentally prepared before. Observation of such complexes suggests that Mo2 might be able to form metallocenoid complexes with large carbon rings. In addition, it is shown that the Mo2 molecule forms a stable complex with the formed D7dC84. Bonding properties of the D7d–C84 and its complex with Mo2 were studied within the context of the quantum theory of atoms in molecules, QTAIM
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