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First-principles-aided thermodynamic modeling of transition-metal heterogeneous catalysts:A review

Green Energy & Environment 2020年第3期5卷 286-302页

作者： Haoxiang Xu Daojian Cheng State Key Laboratory of Organic-Inorganic Composites and Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing100029China

Over the past decade,the first-principles-aided thermodynamic models have become standard theoretical tools in research on structural stability and evolution of transition-metal heterogeneous catalysts under reaction *** in first-principles-aided thermodynamic models mean it is now possible to enable the operando computational modeling,which provides a deep insight into mechanism behind structural stability and evolution,and paves the way for high-through screening for promising transition-metal heterogeneous ***,we briefly review the framework and foundation of first-principles-aided thermodynamic models and highlight its contribution to stability analysis on catalysts and identification of reaction-induced structural evolution of catalyst under reaction *** present review is helpful for understanding the ongoing developments of first-principles-aided thermodynamic models,which can be employed to screen high-stability catalysts and predict their structural reconstruction in future rational catalyst design.

关键词： First-principles calculation Thermodynamic principle transition metal catalyst Structural stability Structural evolution

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CuCl Catalyzed Selenosulfonylation of Alkenes: Direct Access to β-Seleno Sulfones

CuCl Catalyzed Selenosulfonylation of Alkenes: Direct Access...

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河南省化学会2016年学术年会

作者： Xin Wang Kai Sun College of Chemistry and Chemical Engineering Anyang Normal University

Selenium-containing structures can be found in a diverse range of drug candidates, biologically active compounds, and functional organic materials. Moreover, the facile conversion of selenides to other functional groups and their ability to favor or even facilitate further synthetic transformations represent additional assets that render selenation reactions indispensable. The development of new synthetic routes for the introduction of selenium groups into organic compounds would therefore be of significant synthetic value. Alkenes are simple and abundant bulk commodities, and the vicinal difunctionalization of these feedstock materials is of great importance for the introduction of molecular complexity in a single procedure. The difunctionalization of alkenes to incorporate selenium and sulfone groups in a single step represents an attractive transformation, which could provide a unique and convenient method for the introduction of two synthetically versatile functionalities into an unsaturated substrate. We recently achieved the highly regioselective selenoamination of alkenes. Inspired by this result, and as part of our ongoing interest in the development of new methods for the formation of C–X(X =N, S, I, Se) bonds, we herein disclose our latest work on the metal-catalyzed selenosulfonylation of alkenes under mild conditions. This new approach avoids the need for pre-prepared S–Se regents and exhibits wide substrate scope, high functional group tolerance, and ease of operation,making it a useful tool with numerous potential applications in synthetic chemistry.

关键词： alkenes difunctionalization β-seleno sulfones transition metal catalyst

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