Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study†
Zhongfang Chen Dr.
Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, Fax: (+49) 9131-85-26864
Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
Search for more papers by this authorShigeru Nagase Prof. Dr.
Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan
Search for more papers by this authorAndreas Hirsch Prof. Dr.
Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, Fax: (+49) 9131-85-26864
Search for more papers by this authorRobert C Haddon Prof. Dr.
Departments of Chemical and Environmental Engineering and Chemistry and Center for Nanoscale Science & Engineering, University of California, Riverside, CA 92521, USA
Search for more papers by this authorWalter Thiel Prof. Dr.
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 M ülheim an der Ruhr, Germany
Search for more papers by this authorPaul von Ragué Schleyer Prof. Dr.
Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, Fax: (+49) 9131-85-26864
Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
Search for more papers by this authorZhongfang Chen Dr.
Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, Fax: (+49) 9131-85-26864
Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
Search for more papers by this authorShigeru Nagase Prof. Dr.
Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan
Search for more papers by this authorAndreas Hirsch Prof. Dr.
Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, Fax: (+49) 9131-85-26864
Search for more papers by this authorRobert C Haddon Prof. Dr.
Departments of Chemical and Environmental Engineering and Chemistry and Center for Nanoscale Science & Engineering, University of California, Riverside, CA 92521, USA
Search for more papers by this authorWalter Thiel Prof. Dr.
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 M ülheim an der Ruhr, Germany
Search for more papers by this authorPaul von Ragué Schleyer Prof. Dr.
Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, Fax: (+49) 9131-85-26864
Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
Search for more papers by this authorThis work was supported by National Science Foundation Grant CHE-0209857, the University of Georgia, the Grant-in Aid for NAREGI Nanoscience Project, Scientific Research (B), and Scientific Research on Priority Area (A) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and FORCARBON.
Graphical Abstract
Rohr oder Röhrchen? Entgegen früheren theoretischen Untersuchungen ergaben Dichtefunktionalrechnungen (B3LYP/6-31G*) an unterschiedlichen Nanoröhrenmodellen, dass SWCNTs mit O-, NH-, CH2- und SiH2-Addenden offene Strukturen gegenüber Dreiringen bevorzugen. Ferner sind in (8,0)-Zickzack-Nanoröhren die diagonalen C-C-Bindungen, und nicht die C-C-Bindungen parallel zur Achse, die bevorzugten Angriffspunkte für chemische Modifizierungen.
Supporting Information
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