Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 134, Issue 45, Pages 18772-18778Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja308706d
Keywords
-
Categories
Funding
- Ministry of Education, Culture, Sports, Science, and Technology of Japan [20108001, 202455006, 24350019, 20036008, 20038007, 22000009]
- Strategic Japanese-Spanish Cooperative Program
- JST
- MICINN
- U.S. National Science Foundation [CHE-1011760, CHE-0716843]
- National Natural Science Foundation of China [21171061]
- Direct For Mathematical & Physical Scien [1011760] Funding Source: National Science Foundation
- Division Of Chemistry [1011760] Funding Source: National Science Foundation
- Grants-in-Aid for Scientific Research [20108001, 20108002] Funding Source: KAKEN
Ask authors/readers for more resources
Single crystals of three soluble :Yb@C-82 isomers, namely,,Yb@C-2(5)-C-(82,) Yb@C-5(6)-C-82 and Yb@ C-2v(9)-C-82, cocrystallized with Ni-II(octaethylporphyrin); allowed accurate crystallographic elucidation of their molecular, structures in terms of both cage symmetry and metal location. Multiple metal positions were found in all these isomers, but the major metal sites were found in some specific regions within these cages. Specifically, the Yb2+ ion prefers to reside close to a hexagonal ring in Yb@C-2(5)-C-82 and Yb@C-2v(9)-C-82 but a [5,6,6] junction carbon atom in Yb@C-5(6)-C-82. Theoretical calculations at the B3LYP level revealed: that these metal 'positions all correspond to energy minima from the electrostatic potential maps and give rise to the most stable configurations of these Yb@C-82 isomers. Furthermore, it is noteworthy that this is the first report on X-ray crystallographic studies of such-metallofullerenes, with the popular C-2v(9)-C-82 encapsulating a divalent inefat ion, described as M2+@[C-2v(9)-C-82](2-).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available