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Theoretical Investigation of HeteroDielsAlder Functionalizations on SWCNT and Their Reaction Properties |
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| รหัสดีโอไอ | |
| Creator | Danai Pankhao |
| Title | Theoretical Investigation of HeteroDielsAlder Functionalizations on SWCNT and Their Reaction Properties |
| Contributor | Nongnit Morakot, Somchai Keawwangchai, Banchob Wanno |
| Publisher | TUENGR Group |
| Publication Year | 2556 |
| Journal Title | International Transaction Journal of Engineering, Management, & Applied Sciences & Technologies |
| Journal Vol. | 4 |
| Journal No. | 2 |
| Page no. | 145-156 |
| Keyword | DFT, HeteroDielsAlder reaction, Nitrosoalkene, ONIOM, SWCNT, Thionitrosoalkene. |
| URL Website | http://tuengr.com |
| Website title | International Transaction Journal of Engineering, Management, & Applied Sciences & Technologies |
| ISSN | 2228-9860 |
| Abstract | Twolayered ONIOM method at the ONIOM(B3LYP/631G(d,p):AM1) theoretical level was applied to investigate the hetero Diels-Alder reaction functionalization of various nitrosoalkenes (NAs) and thionitrosoalkenes (TNAs) onto sidewall (5,5) armchair SWCNT. The results indicated that SWCNT can be functionalized with NAs and TNAs. The energy barriers of TNAs funtionalized SWCNT were lower than those of NAs. This implied that TNAs are easier to react with SWCNT than those of NAs. In addition, electronic properties and density of states of SWCNT were modified by the Diels-Alder functionalizations of NAs and TNAs. |
