The Tetrafluoroethylene-Mediated Ring-Closing Metathesis: Enabling Unfavored Reactions.

While ring-closing metathesis (RCM) is a powerful method for constructing medium and large cyclic alkenes, its application to the synthesis of heterocycles faces considerable limitations. For instance, RCM of divinyloxyalkanes does not proceed under the conventional conditions of RCM. The challenge lies in the formation of stable Fischer-type carbene intermediates with heteroatom(s) bound to the carbene carbon, impeding subsequent metathesis.

A reaction route network for methanol decomposition on a Pt(111) surface.

A reaction route network for the decomposition reaction of methanol on a Pt(111) surface was constructed by using the artificial force-induced reaction (AFIR) method, which can search for reaction paths automatically and systematically. Then, the network was kinetically analyzed by applying the rate constant matrix contraction (RCMC) method. Specifically, the time hierarchy of the network, the time evolution of the population initially given to CH OH to the other species on the network, and the most favorable route from CH OH to major and minor products were investigated by the RCMC method.

Understanding CO oxidation on the Pt(111) surface based on a reaction route network.

Analysis of a reaction on a solid surface is an important task for understanding the catalytic reaction mechanism. In this study, we studied CO oxidation on the Pt(111) surface by using the artificial force induced reaction (AFIR) method. A systematic reaction path search was done, and the reaction route network was created.

Implementation and performance of the artificial force induced reaction method in the GRRM17 program.

This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometrical deformations in a system by pushing or pulling fragments defined in the system by an artificial force. In GRRM17, three different algorithms, that is, multicomponent algorithm (MC-AFIR), single-component algorithm (SC-AFIR), and double-sphere algorithm (DS-AFIR), are available, where the MC-AFIR was the only algorithm which has been available in the previous 2014 version.