Using Mechanistically Informed Pathways to Control the Automated Growth of Reaction Networks

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• 作者：Craig A. Bennett ; Michael T. Klein
• 刊名：Energy & Fuels
• 出版年：2012
• 出版时间：January 19, 2012
• 年：2012
• 卷：26
• 期：1
• 页码：41-51
• 全文大小：994K
• 年卷期：v.26,no.1(January 19, 2012)
• ISSN：1520-5029

文摘

Algorithms were developed to allow for molecular-level reaction pathways to be described through a series of topological 鈥渟ite neighborhood鈥?based cases. These mechanism-informed pathway-level models capture mechanistic knowledge that would otherwise have been lost in a traditional pathway model with far fewer species than a mechanistic model would entail. Protonated cyclopropane (PCP) isomerization and 尾-scission cracking are explored in detail to demonstrate the capture of the different energies of carbenium ion transitions.