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| Type |
Poster Presentation |
| Area |
Organic Chemistry |
| Room No. |
Event Hall |
| Time |
4월 19일 (목요일) 11:00~12:30 |
| Code |
ORGN.P-540 |
| Subject |
Metastable species during the isomerization of C20 from dodecahedron into cage with 5 octagons and 2 pentagons |
| Authors |
minjeong jang, kyeong eun Hyun, Kee Hag. LEE1,*
Department of Bio Nano Chemistry, Wonkwang University, Korea
1Department of Bio Nano Chemistry, Nanoscale Sci. & Tech. Institute, Wonkwang University, Korea
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| Abstract |
Three kinds of density-functional including the dispersion interaction were used to understand the mechanism of isomerization of C20 from dodecahedron into cage with 5 octagons and 2 pentagons why no the isomerization of dodecahedron has been reported yet.
From the 1st principle calculations, we could have two metastable species and three transition state species which were geometrically optimized without constraints. The results suggest that the process with a broken cage is more stable than without a broken cage in the thermodynamic point of view.
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| E-mail |
khlee@wku.ac.kr |
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121st General Meeting of the KCS