Density Functional Theoretical Study on the C-F and C-O Oxidative Addition Reaction at an Al Center
Density Functional Theoretical Study on the C-F and C-O Oxidative Addition Reaction at an Al Center
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DOI：
10.1002/bkcs.11067
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发表时间：
2017-02-01
影响因子：
1.7
通讯作者：
Hwang, Sungu
中科院分区：
文献类型：
--
作者：
Kim, Yongseong;Cho, Hyun;Hwang, Sungu
采用密度泛函理论研究了CF和CO对Al络合物NacNacAl的氧化加成反应。讨论的主题包括吉布斯活化能的氧化加成反应，通过密度泛函理论（DFT）进行评估;和计算结果表明，DFT计算可以提供定性的洞察CF键的氧化加成反应的反应性和热力学。
The article presents results of a density functional theoretical study on the on the CF and CO oxidative addition reaction to the Al complex NacNacAl. Topics discussed include the Gibbs energies of activation for the oxidative addition reactions that were evaluated through density functional theoretical (DFT); and computational results showing that the DFT calculations could provide qualitative insight into the reactivity and thermodynamics of the oxidative addition reactions of CF bonds.