exo- and endo-Complexes of Fe(0) with Carbon Allotropic Modifications on the Example of Fullerene С60: a Density Function Theory Study

Autor:	Mikhail S. Nechaev, Aleksey E. Kuznetsov, A. Yu. Oprunenko, Kirill V. Zaitsev, Igor P. Gloriozov, Yu. F. Oprunenko
Rok vydání:	2021
Předmět:	chemistry.chemical_classification Fullerene Double bond chemistry.chemical_element General Chemistry Ring (chemistry) Metal Crystallography chemistry visual_art Atom Physics::Atomic and Molecular Clusters visual_art.visual_art_medium Density functional theory Singlet state Carbon
Zdroj:	Russian Journal of General Chemistry. 91:828-834
ISSN:	1608-3350 1070-3632
Popis:	Structures of exo- and endo-complexes of fullerene C60 with zero-valent Fe0, in which the metal is localized inside and outside fullerene molecule, respectively, have been strictly revealed with the DFT method. The complexes structures (η6- and η2-, in which the iron atom is localized at the six-membered ring or double bond between the five- and six-membered rings or between six-membered rings) have been optimized for triplet, and their energy has been lower than for the corresponding singlet and quintet. Geometry and thermodynamic parameters of the complexes have been established.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d6a6cffc49db3ef49a00c73eb6cd85ac https://doi.org/10.1134/s107036322105011x Zobrazit plný text záznamu Plný text ve formátu PDF