Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 141, Issue 28, Pages 10988-10993Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.9b05603
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Funding
- Swiss National Foundation [200021_156097, 205321_17318, IZLJZ2_183660]
- ETH Research Grant [ETH-21 15-2, ETH-25 11-1, ETH-45 19-1]
- NSF RUI [1465173]
- Generalitat de Catalunya [2015-FI-B-00165, 2017 SGR-1707]
- Spanish MINECO [IJCI-2017-33411, PGC2018-102192-B-I00]
- European Research Council [ERC-2015-StG-679001]
- Swiss National Science Foundation (SNF) [200021_156097, IZLJZ2_183660] Funding Source: Swiss National Science Foundation (SNF)
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465173] Funding Source: National Science Foundation
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The structures of two bis-ethylpyrrolidinoadducts of Gd3N@I-h-C-80, obtained by regioselective 1,3-dipolar cycloadditions, were elucidated by single crystal X-ray, visible-near infrared (vis-NIR) spectra, studies on their thermal isomerization, and theoretical calculations. The structure of the minor-bis-adduct reveals a C-2-symmetric carbon cage with [6,6] [6,6]-addition sites and with an endohedral Gd3N cluster that is completely flattened. This is the first example of a crystal structure of Gd3N@I-h-C-80 derivatives. The structure of the major-bisadduct was inferred by the vis-NIR spectrum being corresponded to the structure of a previously reported major-bis-adduct of Y3N@I-h-C-80 known to have an asymmetric [6,6][6,6]-structure. Based on experimental results showing that the minor-bis-adduct of Gd3N@IhC80 isomerized to the major-adduct, a possible second addition site was elucidated with support from density functional theory calculations.
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