A computational study on the identity of the active catalyst structure for Ru(ii) carboxylate assisted C-H activation in acetonitrile.
A computational study on the identity of the active catalyst structure for Ru(ii) carboxylate assisted C-H activation in acetonitrile.
复制标题
乙腈中 Ru(ii) 羧酸盐辅助 C-H 活化活性催化剂结构鉴定的计算研究。
DOI：
10.1039/c9ob01092k
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发表时间：
2019
影响因子：
3.2
通讯作者：
McMullin CL
中科院分区：
文献类型：
--
作者：
McMullin CL
Density Functional Theory (DFT) calculations using a consistent methodology accounting for solvation, dispersion and thermal effects have been used to study C–H activation of the simple directing group substrate 2-phenylpyridine (a-H). The computational model uses acetate (−OAc) and benzene to represent the carboxylate and arene co-ligands coordinated at a Ru organometallic complex. A variety of different mechanisms ranging from cationic to neutral, ion-paired, arene free, two substrates bound, and solvent (MeCN) coordinated have been explored. Computed results indicate that the cationic pathways from “B+”, [(C6H6)Ru(OAc)(a-H)]+, and “D+ (η6)”, [(η6-a-H)Ru(OAc)(a-H)]+, involve the lowest overall barriers to C–H activation. Consideration of solvent coordination leads to a complex variety of isomers and conformers. Here a neutral pathway with either one or two acetonitriles coordinated to the Ru centre give very low barriers to C–H activation.
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影响因子：
16.6
作者：
Simmons, Eric M.;Hartwig, John F.
通讯作者：
Hartwig, John F.
影响因子：
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作者：
Algarra, Andres G.;Cross, Warren B.;Singh, Kuldip
通讯作者：
Singh, Kuldip
影响因子：
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作者：
Alharis, Raed A.;McMullin, Claire L.;Macgregor, Stuart A.
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Macgregor, Stuart A.
通过计算对有机金属化学进行建模和合理化：我们在哪里？
影响因子：
5.4
作者：
L. Perrin;Kevin J. T. Carr;D. McKay;Claire L. McMullin;S. Macgregor;O. Eisenstein
通讯作者：
O. Eisenstein
影响因子：
15
作者：
Davies, David L.;Ellul, Charles E.;Singh, Kuldip
通讯作者：
Singh, Kuldip