A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons

• Main Authors: Menon, Angiras, Leon, Gustavo, Akroyd, Jethro, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Chemical engineering; 7-member Ring Formation; Density Functional Theory
• Online Access: https://hdl.handle.net/10356/152303
• Institution: Nanyang Technological University

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...