Assigning the major isomers of fullerene C88 by theoretical 13C NMR spectra |
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| Affiliation: | 1. Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France;2. Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR 7583 CNRS, Universités Paris-Est Créteil et Paris Diderot, Institut Pierre et Simon Laplace, 61 Avenue du Général de Gaulle, 94010 Créteil, France;3. Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;4. Institut des Sciences Chimiques de Rennes, École Nationale Supérieure de Chimie de Rennes, CNRS, UMR 6226, 11 Allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7, France;5. Laboratoire Francis Perrin, CNRS URA 2453, CEA, IRAMIS, LIDyL, Bât 522, F-91191 Gif/Yvette, France;1. Departament de Física, Universitat Politècnica de Catalunya, Diagonal 647, 08028 Barcelona, Catalonia, Spain;2. LETIAM, EA7357, IUT Orsay, Université Paris Sud, rue Noetzlin, 91405 Orsay Cedex, France;3. Institut Laue Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble Cedex 9, France;4. Laboratoire de Chimie Physique, CAMMAT, Faculté de Pharmacie, Université Paris Descartes, 4 avenue de l’Observatoire, 75006 Paris, France;1. State Key Laboratory of Organic–Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;2. Institute of Electronic Paper Displays, South China Academy of Advanced Optoelectronics, South China Normal University, Guangzhou 510631, China;1. College of Science, Liaoning University of Technology, Jinzhou, Liaoning, 121001, China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012, China;3. College of Mathematics and Physics, Bohai University, Jinzhou, Liaoning, 121000, China;4. Institute of New Energy, Bohai University, Jinzhou, Liaoning, 121000, China;1. INRA, UR1268 Biopolymers Interactions Assemblies F-44316 Nantes, France;2. Synchrotron SOLEIL, L''Orme des Merisiers, F-91190 Gif-sur-Yvette, France;3. UAR 1008 CEPIA, INRA, F-44316 Nantes, France;4. Sorbonne Universités, Université Pierre et Marie Curie, Paris VI, CNRS, Integrative Biology of Marine Models, UMR 8227, Station Biologique, Place George Teissier, F29688 Roscoff Cedex, France |
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| Abstract: | The IPR isomers of fullerene C88 have been studied using density functional theory. Structures of all C88 isomers with non-zero HOMO–LUMO gaps were optimized at the B3LYP/STO-3G level. Those isomers having energies lower than 25 kcal/mol were subjected to geometry optimization using the 6-31G basis set. Isomer 17 has the lowest energy, followed by 7 and 33. All three isomers have large HOMO–LUMO gaps. 13C NMR chemical shifts were obtained employing the GIAO method. The comparison between predicted and measured NMR spectra strongly supports the observed C88-1(Cs) as isomer 17, and isomers C88-2(C2) and C88-3(C2) as 7 and 33, respectively. |
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