scholarly journals Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5

2015 ◽  
Vol 143 (1) ◽  
pp. 014301 ◽  
Author(s):  
Yu Harabuchi ◽  
Yuriko Ono ◽  
Satoshi Maeda ◽  
Tetsuya Taketsugu
Keyword(s):  
Gold Cluster ◽  
Reaction Pathways ◽  
Reaction Route ◽  
Global Reaction

scholarly journals Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H2O on Cu(111) Surface

2018 ◽  
Vol 47 (4) ◽  
pp. 396-399 ◽  
Author(s):  
Satoshi Maeda ◽  
Kanami Sugiyama ◽  
Yosuke Sumiya ◽  
Makito Takagi ◽  
Kenichiro Saita
Keyword(s):  
Reaction Route ◽  
Adsorbed Molecules ◽  
Global Reaction

scholarly journals Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

2017 ◽  
Vol 8 (6) ◽  
pp. 4475-4488 ◽  
Author(s):  
Takayoshi Yoshimura ◽  
Satoshi Maeda ◽  
Tetsuya Taketsugu ◽  
Masaya Sawamura ◽  
Keiji Morokuma ◽  
...  
Keyword(s):  
Graph Theory ◽  
Reaction Mechanism ◽  
Catalytic Cycle ◽  
Theory Approach ◽  
Allylic Amines ◽  
Reaction Route ◽  
Reaction Method ◽  
Mapping Strategy ◽  
Global Reaction ◽  
Induced Reaction

The reaction mechanism of the cationic rhodium(i)–BINAP complex catalysed isomerisation of allylic amines was explored using the artificial force induced reaction method with the global reaction route mapping strategy.

scholarly journals Catalytic Approaches to Multicomponent Reactions: A Critical Review and Perspectives on the Roles of Catalysis

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 132
Author(s):  
Brenno A. D. Neto ◽  
Rafael O. Rocha ◽  
Marcelo O. Rodrigues
Keyword(s):  
Solvent Effects ◽  
Critical Review ◽  
Multicomponent Reactions ◽  
Reaction Times ◽  
Multiple Roles ◽  
Reaction Pathways ◽  
Reaction Route ◽  
Catalytic Systems ◽  
Shortening Reaction ◽  
Byproduct Formation

In this review, we comprehensively describe catalyzed multicomponent reactions (MCRs) and the multiple roles of catalysis combined with key parameters to perform these transformations. Besides improving yields and shortening reaction times, catalysis is vital to achieving greener protocols and to furthering the MCR field of research. Considering that MCRs typically have two or more possible reaction pathways to explain the transformation, catalysis is essential for selecting a reaction route and avoiding byproduct formation. Key parameters, such as temperature, catalyst amounts and reagent quantities, were analyzed. Solvent effects, which are likely the most neglected topic in MCRs, as well as their combined roles with catalysis, are critically discussed. Stereocontrolled MCRs, rarely observed without the presence of a catalytic system, are also presented and discussed in this review. Perspectives on the use of catalytic systems for improved and greener MCRs are finally presented.

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