Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers
Yueying Liang,
Yuxiang Zhu,
Jintao Chen
et al.
Abstract:High-level ab initio calculations are conducted for the kinetics of three linear pentanol radicals generated through the H-atom abstraction reactions. The species involved are optimized using the M06-2X/6-311++G(d,p) level of...
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