Single Step Stone–Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers

Among the very recently reported dimetallic oxide fullerenes Sc2O@C2n (n = 35–47), a representative Sc2O@C78 still lacks of further characterizations. Herein, a systematical investigation on Sc2O@C78 has been performed by density functional theory combined with statistical thermodynamic studies. Two...

Full description

Saved in:
Bibliographic Details
Published in:Inorganic chemistry 2016-03, Vol.55 (5), p.2220-2226
Main Authors: Zhao, Pei, Li, Meng-Yang, Guo, Yi-Jun, Zhao, Rui-Sheng, Zhao, Xiang
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Among the very recently reported dimetallic oxide fullerenes Sc2O@C2n (n = 35–47), a representative Sc2O@C78 still lacks of further characterizations. Herein, a systematical investigation on Sc2O@C78 has been performed by density functional theory combined with statistical thermodynamic studies. Two isolated pentagon rule (IPR) satisfying isomers, Sc2O@D 3h (24109)-C78 and Sc2O@C 2v (24107)-C78, are disclosed to possess prominent thermodynamic stabilities at the temperature region of fullerene formation. Significantly, these two structures are related by a single Stone–Wales transformation. Moreover, bonding critical points, bond orders, and delocalization indices have been analyzed to uncover covalent interactions in both isomers. In addition, 13C NMR spectra and UV–vis-NIR adsorptions of the two stable structures are introduced to assist experimental identification and characterization in the future.
ISSN:0020-1669
1520-510X
DOI:10.1021/acs.inorgchem.5b02591