- Title
- A multiscale ONIOM study of the buckminsterfullerene (C60) Diels–Alder reaction: from model design to reaction path analysis
- Creator
- Isamura, Bienfait K, Lobb, Kevin A
- Subject
- To be catalogued
- Date
- 2022
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/452517
- Identifier
- vital:75140
- Identifier
- xlink:href=" https://link.springer.com/article/10.1007/s00894-022-05319-0"
- Description
- The hybrid ONIOM (Our own N-layered Integrated molecular Orbital and molecular Mechanics) formalism is employed to investigate the Diels–Alder reaction of the buckminsterfullerene C60. Our computa-tions suggest that the ONIOM2(M06-2X/6-31G(d): SVWN/STO3G) mod-el, enclosing both the diene and the pyracyclene fragment of C60 in the higher-layer, provides a reasonable trade-of between accuracy and computational cost as it comes to predicting reaction energetics. Moreover, the frontier molecular orbital (FMO) theory and activation strain model (ASM) are jointly relied on to rationalize the efect of –OH and –CN substituents on the activation barrier of this reaction. Finally, reaction paths are scrutinized to get insight into the various forces un-derpinning the process of cycloadduct formation.
- Format
- computer, online resource, application/pdf, 1 online resource (18 pages), pdf
- Publisher
- Springer
- Language
- English
- Relation
- Journal of Molecular Modeling, Isamura, B.K. and Lobb, K.A., 2022. A multiscale ONIOM study of the buckminsterfullerene (C60) Diels–Alder reaction: from model design to reaction path analysis. Journal of Molecular Modeling, 28(10), p.327, Journal of Molecular Modeling volume 28 number 10 p. 327 2022 0948-5023
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the SpringerLink Terms of Use Statement ( https://link.springer.com/termsandconditions)
- Rights
- Closed Access
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Collections
RU Research Unit in Bioinformatics (RUBi)
Lobb, Kevin Allan (Assoc Prof)
RU Department of Chemistry
SDG 03. Good Health and Well-Being
| Thumbnail | File | Description | Size | Format | |||
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