La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?

被引：2

作者：

Abella, Laura ^{[1
]}

Mulet-Gas, Marc ^{[1
]}

Rodriguez-Fortea, Antonio ^{[1
]}

Poblet, Josep M. ^{[1
]}

机构：

[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, C Marcel Li Domingo 1, E-43007 Tarragona, Spain

来源：

INORGANIC CHEMISTRY | 2016年 / 55卷 / 07期

关键词：

MAXIMUM-PENTAGON-SEPARATION; M3N-AT-C-2N M; FULLERENES; THERMOCHEMISTRY; COMPUTATIONS; AROMATICITY; REACTIVITY; STABILITY; ENERGY; RULE;

D O I：

10.1021/acs.inorgchem.5b02414

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Different structures have been proposed so far for the C-92 isomer that encapsulates M3N (M = La, Ce, Pr). We show here that the electrochemical properties of the predicted most abundant (thermodynamic) isomer for La3N@C-92 does not agree with experiment. After a systematic search within the huge number of possible C-92 isomers, we propose other candidates with larger electrochemical gaps for La3N@C-92 before its structure could be finally determined by X-ray crystallography. We do not discard that the thermodynamic isomer could be detected in future experiments though.

引用

页码：3302 / 3306

页数：5

共 40 条

[1]

Akasaka T., 2002, Endofullerenes: A New Family of Carbon Clusters

[2] Bingel-Hirsch Addition on Endohedral Metallofullerenes: Kinetic Versus Thermodynamic Control [J].

Alegret, Nuria ;

Rodriguez-Fortea, Antonio ;

Poblet, Josep M. .

CHEMISTRY-A EUROPEAN JOURNAL, 2013, 19 (16) :5061-5069

[3] Gabedit-A Graphical User Interface for Computational Chemistry Softwares [J].

Allouche, Abdul-Rahman .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (01) :174-182

[4]

[Anonymous], TURBOMOLE V6 6 2014

[5]

Baerends E. J., 2012, ADF 2012

[6] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[7] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529

[8] Gadofullerene MRI contrast agents [J].

Bolskar, Robert D. .

NANOMEDICINE, 2008, 3 (02) :201-213

[9] General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates [J].

Campanera, JM ;

Bo, C ;

Poblet, JM .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (44) :7230-7233

[10] Chemical, Electrochemical, and Structural Properties of Endohedral Metallofullerenes [J].

Chaur, Manuel N. ;

Melin, Frederic ;

Ortiz, Angy L. ;

Echegoyen, Luis .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2009, 48 (41) :7514-7538

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