Browsing Faculty of Natural and Agricultural Sciences by Subject "Molecular modeling"
Now showing items 1-2 of 2
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DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst
(Springer, 2009)The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl2(Phoban-Cy)2(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst ... -
Metal carbenes in homogeneous alkene metathesis: computational investigations
(Elsevier, 2013)This paper demonstrates the contribution of molecular modeling as a tool to understanding alkene metathesis e by giving an overview of computational studies done of the four main types of metal carbenes tested in homogeneous ...