热分解
反应机理
化学
量子化学
分解
计算化学
势能面
戒指(化学)
量子
活化能
光化学
物理化学
分子
有机化学
物理
量子力学
催化作用
作者
Yasuyuki Sakai,Hiromitsu Ando,Takehiko Oguchi,Yoshinori Murakami
标识
DOI:10.1016/j.cplett.2012.11.050
摘要
Quantum mechanical calculations for the thermal decomposition of 2-phenylethanol have been performed using the CBS-QB3 method. Based on the potential energy surfaces at the CBS-QB3 level of theory, the preferred reaction channel for the thermal decomposition of 2-phenylethanol was the six-membered cyclic rearrangement reaction and the dehydration reaction to form styrene and H2O. Further quantum chemical calculations of the subsequent reactions followed by the six-membered cyclic rearrange reaction of 2-phenylethanol were carried out and it was revealed that the barrier height for the ring opening reaction was the lowest among all of the other subsequent reactions.
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