Ab initio variational transition state theory and master equation study of the reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

• Main Authors: Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2015
• Subjects: DRNTU::Science::Medicine::Biomedical engineering
• Online Access: https://hdl.handle.net/10356/98118; http://hdl.handle.net/10220/25660
• Institution: Nanyang Technological University

In this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5, and R2: CH2OH + CH3 ⇌ C2H5OH. The first reaction is an important channel during the thermal decomposit...