Catalysis and Synthesis Research Group, Chemical Resource Beneficiation Focus Area, North-West University, Potchefstroom, South Africa.
J Mol Model. 2009 Nov;15(11):1371-81. doi: 10.1007/s00894-009-0513-2. Epub 2009 May 31.
The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl(2)(Phoban-Cy)(2)(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst [RuCl(2)(PCy(3))(2)(=CHPh)]. At the GGA-PW91/DNP level, the geometry optimization of all the participating species and the PES scans of the various activation and catalytic cycles in the dissociative mechanism were performed. The formation of the catalytically active heptylidene species is kinetically and thermodynamically favored, while the formation of trans-tetradecene is thermodynamically favored.
使用密度泛函理论研究了 Phobcat 前催化剂[RuCl(2)(Phoban-Cy)(2)(=CHPh)]存在下 1-辛烯的生产性自反式交叉反应，并与 Grubbs 1 前催化剂[RuCl(2)(PCy(3))(2)(=CHPh)]进行了比较。在 GGA-PW91/DNP 水平上，对所有参与物种的几何优化以及离解机制中各种活化和催化循环的 PES 扫描进行了计算。催化活性的庚基物种的形成在动力学和热力学上都是有利的，而反式十四烯的形成在热力学上是有利的。
