| Автор | Wang, Bo-Cheng |
| Автор | Chen, Likey |
| Автор | Chiu, Ying-Nan |
| Дата выпуска | 1995 |
| dc.description | AbstractWe present the results of a semiempirical study of C<sub>60</sub> (I<sub>h</sub>, D<sub>6h</sub>, C<sub>3v</sub>, C<sub>3</sub>, D<sub>5</sub>), C<sub>76</sub> (T<sub>d</sub>, D<sub>2</sub>, C<sub>3</sub>) and C<sub>84</sub>, (T<sub>d</sub>, C<sub>3</sub>, C<sub>3v</sub>) fullerenes and their isomer skeletal rearrangements. We have proposed four different intramolecular rearrangements in the fullerenes. The interconversion between two isomeric fullerene are carried out by these intramolecular rearrangements. The 2-D Schlegel diagrams with symmetry analysis for fullerenes are used to find the possible reaction mechanism in the geometry interconversion. We use semiempirical methods MNDO and MM2 (which are implemented in Spartan 3.1 program) to compute the heats of formation, steric strain energy, electronic structure and Δɛ (HOMO-LUMO) for these carbon cages. Estimates are presented for activation energy and enthalpy change of isomerization. The transition states in the reaction are also generated. The results suggest that C<sub>60</sub>I<sub>h</sub>), C<sub>76</sub>(D<sub>2</sub>) and C<sub>84</sub> (D<sub>6h</sub>) are the global minimum structure of C<sub>60</sub> (7 isomers), C<sub>76</sub>, (3 isomers), and C<sub>84</sub> (3 isomers) respectively. |
| Формат | application.pdf |
| Издатель | Taylor & Francis Group |
| Копирайт | Copyright Taylor and Francis Group, LLC |
| Название | A Theoretical Study Of C<sub>60</sub> C<sub>76</sub>, and C<sub>84</sub> Fullerenes and their Isomeric Rearrangement Mechanisms by Semiempirical Methods |
| Тип | research-article |
| DOI | 10.1080/153638X9508543811 |
| Print ISSN | 1064-122X |
| Журнал | Fullerene Science and Technology |
| Том | 3 |
| Первая страница | 611 |
| Последняя страница | 625 |
| Выпуск | 5 |
| Библиографическая ссылка | Hehre, J. W., Burke, D. L. and Schustennan, J. A. 1994. SPARTAN 3.1, Irvine: Wavefunction, Inc.. |
