Utilization of carbon dioxide: A computational study

초록

Nowadays, the rising concentration of atmospheric carbon dioxide (CO2) is one of the major environmental problems of global warming. Yet, CO2 is considered as the abundant, inexpensive, nontoxic, nonflammable, and renewable C1 building block in organic synthesis. [1] As a consequence, many efforts have been devoted to the development of new synthetic methodologies and highly effective catalysts for CO2 transformations. [2] In this context, the six electronic reduction of CO2 with amines and hydrosilanes to methylamines is the novel and promising strategy, as the final product methylamines and their derivatives, such as methylamine, dimethyl-amine, trimethylamine and dimethylformamide (DMF), are an important and versatile class of platform chemical, which owns greater market value with respect to that of methane and methanol. [3] In this talk, I will present an in-depth mechanistic study on the methylation of N-H bonds of N-methylaniline with CO2 and hydrosilane under the zinc catalytic system as shown in Scheme 1, which is expected to provide the comprehensive understanding of the catalytic role of zinc salts and the effect of IPr ligand for the reaction.[4] I will also talk about recent studies on the activation of carbon dioxide with primary amines and utilization of carbon dioxide in functionalized zeolite to form acetic acid in the presence of metal catalyst.[5]