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Isomerization and Decomposition of 2-Methylfuran with External Forces
Agnieszka Brzyska1, Krzysztof Woliński2
1Jerzy Haber Institute of Catalysis and Surface Chemistry , Polish Academy of Sciences , Niezapominajek 8 , 30-239 Krakow , Poland.
Journal of Chemical Information and Modeling
|July 18, 2019
Summary
The Standard and Enforced Geometry Optimization (SEGO) method efficiently maps molecular potential energy surfaces. Applied to 2-methylfuran (2MF), SEGO revealed numerous novel isomers and decomposition products relevant to biofuel research.
Area of Science:
- Computational Chemistry
- Chemical Physics
- Materials Science
Background:
- The Standard and Enforced Geometry Optimization (SEGO) method is a novel computational tool.
- Its capability for locating multiple minima on molecular Potential Energy Surfaces (PES) was previously shown for only three molecules.
- Understanding the Potential Energy Surface (PES) of 2-methylfuran (2MF) is crucial for studying its pyrolysis as a potential biofuel.
Purpose of the Study:
- To evaluate the performance of the SEGO method.
- To explore the 2-methylfuran (2MF) Potential Energy Surface (PES).
- To identify isomers and decomposition products of 2MF.
Main Methods:
- Application of the newly developed Standard and Enforced Geometry Optimization (SEGO) method.
- Exploration of the 2-methylfuran (2MF) Potential Energy Surface (PES).
- Automatic identification of local minima and chemical structures via enforced chemical reactions.
Main Results:
- The SEGO method was successfully applied to explore the 2MF PES.
- A large number of local minima, including isomers and decomposition products of 2MF, were located.
- Novel and unusual structures of 2MF isomers and fragments were discovered.
Conclusions:
- The SEGO method is a highly efficient tool for exploring complex molecular Potential Energy Surfaces (PES).
- This study provides comprehensive knowledge of the 2MF PES, including previously unknown isomers and decomposition pathways.
- The findings are significant for understanding the pyrolysis of 2MF as a biofuel candidate.
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