| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-12-02 |
| タイトル |
|
|
タイトル |
XTB Nano‐Reactor for Essential Organic Reactions |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| 著者 |
Chan, Bun
Atarashi, Tomohiro
Ito, Kiko
Mizuochi, Shiki
Yamashiro, Masafumi
Dawson, William
Nakajima, Takahito
|
| 抄録 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
In the present study, we have explored the capability of an efficient GFN2-xTB meta-dynamics nano-reactor protocol for essential organic transformations in March's Advanced Organic Chemistry. Specifically, we have examined nucleophilic substitution and the related elimination in detail, and we have validated the protocol for electrophilic aromatic substitution, radical substitution, addition to C═C bond, addition to C═O bond, rearrangement, oxidation, and reduction. For an efficient and realistic nano-reaction, we propose the use of a reactive catalyst, a carefully tuned explicit solvation environment, and, if necessary, multiple simulation temperatures. A limitation of the nano-reactor in its current form is the lack of exchange of chemical species between the (simulated) reaction region and the (non-simulated) environment. Another issue is the use of a constant spin multiplicity that prohibits spin crossover that may occur in the real world. One may also need to adjust the size of the spherical wall potential for reactions that necessitate tighter confinement of the reactants. In a case study, we have examined the hydrothermal liquefaction of some lignin models. The nano-reactions account for key products observed in previous experiments, and they enable us to observe mechanisms that may not be trivially conceived. While there is room for development, with our standardized computational settings the nano-reactor protocol already provides an essentially black-box and efficient approach to examine details of a reaction and to provide hints for tuning real-world reaction conditions. |
|
言語 |
en |
| 書誌情報 |
en : Journal of Computational Chemistry
巻 46,
号 31,
p. art. no. e70269,
発行日 2025-11-22
|
| 出版者 |
|
|
出版者 |
John Wiley and Sons Inc |
|
言語 |
en |
| ISSN |
|
|
収録物識別子タイプ |
ISSN |
|
収録物識別子 |
0192-8651 |
| DOI |
|
|
関連タイプ |
isVersionOf |
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
https://doi.org/10.1002/jcc.70269 |
| 権利 |
|
|
権利情報 |
© 2025 Wiley Periodicals LLC. This is the peer reviewed version of the following article: Journal of Computational Chemistry, 46 (31), art. no. e70269; 2025, which has been published in final form at http://dx.doi.org/10.1002/jcc.70269. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. |
|
言語 |
en |
| 著者版フラグ |
|
|
出版タイプ |
AM |
|
出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 引用 |
|
|
内容記述タイプ |
Other |
|
内容記述 |
Journal of Computational Chemistry, 46(31), art. no. e70269; 2025 |
|
言語 |
en |
JCC46_e70269.pdf (833 KB)
