A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst

被引：14

作者：

Artigas, Albert ^{[1
,2
]}

Lledo, Agusti ^{[1
,2
]}

Pla-Quintana, Anna ^{[1
,2
]}

Roglans, Anna ^{[1
,2
]}

Sola, Miquel ^{[1
,2
]}

机构：

[1] Univ Girona, IQCC, C Maria Aurelia Capmany 69, Girona 17003, Catalonia, Spain

[2] Univ Girona, Dept Quim, C Maria Aurelia Capmany 69, Girona 17003, Catalonia, Spain

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2017年 / 23卷 / 60期

关键词：

cycloaddition; density functional theory; fullerenes; reaction mechanisms; rhodium; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; STRUCTURAL CHARACTERIZATION; SOLAR-CELLS; CYCLOTRIMERIZATION; FULLERENES; REACTIVITY; ENEDIYNES; MECHANISM; ALKYNES;

D O I：

10.1002/chem.201702494

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The functionalization of fullerenes helps to modulate their electronic and physicochemical properties, generating fullerene derivatives with promising features for practical applications. Herein, DFT is used to explore the attachment of a cyclohexadiene ring to C-60 through a rhodium-catalyzed intermolecular [2+2+2] cycloaddition of C-60 and acetylene. All potential reaction paths are analyzed and it can be concluded that the [2+2+2] cycloaddition of C-60 and two acetylene molecules catalyzed by [RhCl(PPh3)(3)], yielding a cyclohexadiene ring fused to a [6,6] bond of C-60, is energetically feasible.

引用

页码：15067 / 15072

页数：6

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