A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons
In this work, the kinetics of seven-member ring formation in polycyclic aromatic hydrocarbons (PAHs) containing a five-member ring is studied by density functional theory. The pathways studied include integration of a seven-member ring by the hydrogen-abstraction-acetylene-addition (HACA) mechanism...
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Main Authors: | Menon, Angiras, Leon, Gustavo, Akroyd, Jethro, Kraft, Markus |
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Other Authors: | School of Chemical and Biomedical Engineering |
Format: | Article |
Language: | English |
Published: |
2021
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Subjects: | |
Online Access: | https://hdl.handle.net/10356/152303 |
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Institution: | Nanyang Technological University |
Language: | English |
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