As part of a research program aimed at unveiling new cooperative chemical reactions at metal/element multiple bonds, we have previously reported hydride transfer to carbon dioxide at a Lewis-acidic Ru silylene. Here we present research using computational modeling to gain a better understanding of why and how this complex reacts with carbon dioxide and other similar compounds like carbon disulfide and phenyl isocyanate. We have shown a concerted mechanism for the carbon dioxide/carbon disulfide reactions involving Si-assisted hydride transfer.  Our findings for reduction of phenyl isocyanate support and illuminate earlier experimental results on the system, including the competitive approach of PhNCO both syn- and anti- to the Ru hydride.

Computational examination of structure and reactivity in ruthenium silyl and silylene complexes

2019 Spring National Meeting

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