Computational modelling of the enantioselectivity in the asymmetric 1,4-addition reaction catalyzed by a Rh complex of a S-chiral disulfoxide

RSC Advances ◽  
2015 ◽  
Vol 5 (7) ◽  
pp. 5250-5255 ◽  
Author(s):  
You-Gui Li ◽  
Li Li ◽  
Ming-Yue Yang ◽  
Hua-Li Qin ◽  
Eric Assen B. Kantchev
Keyword(s):  
Computational Chemistry ◽  
Addition Reaction ◽  
Computational Modelling ◽  
Catalyst Design ◽  
Chiral Catalysis

Computational chemistry is a powerful tool for understanding chiral catalysis and can also aid future catalyst design.

scholarly journals Highlights from Faraday Discussion on Designing Nanoparticle Systems for Catalysis, London, UK, May 2018

2018 ◽  
Vol 54 (68) ◽  
pp. 9385-9393
Author(s):  
Rosa Arrigo ◽  
Andrew J. Logsdail ◽  
Laura Torrente-Murciano
Keyword(s):  
Computational Chemistry ◽  
State Of The Art ◽  
Catalyst Design ◽  
Characterization Techniques ◽  
Nanomaterial Synthesis ◽  
Current State ◽  
Challenges And Opportunities ◽  
Rational Catalyst Design

The 2018 Faraday Discussion on “Designing Nanoparticle Systems for Catalysis” brought together leading scientists to discuss the current state-of-the-art in the fields of computational chemistry, characterization techniques, and nanomaterial synthesis, and to debate the challenges and opportunities going forward for rational catalyst design.

Computational modelling of the enantioselectivity in the asymmetric 1,4-addition of phenylboronic acid to a bulky, doubly pro-chiral maleimide catalyzed by a Rh/chiral diene complex

RSC Advances ◽  
2015 ◽  
Vol 5 (91) ◽  
pp. 74541-74547 ◽  
Author(s):  
Hua-Li Qin ◽  
Zhen-Peng Shang ◽  
Kaicheng Zhu ◽  
You-Gui Li ◽  
Eric Assen B. Kantchev
Keyword(s):  
Computational Chemistry ◽  
Chemical Reactions ◽  
Phenylboronic Acid ◽  
Computational Modelling ◽  
Chiral Compounds ◽  
Diene Complex

Computational chemistry is a powerful tool for understanding chemical reactions used for the synthesis of chiral compounds.

Cupin Variants as Macromolecular Ligand Library for Stereoselective Michael Addition of Nitroalkanes

2019 ◽  
Author(s):  
Nobutaka Fujieda ◽  
Miho Yuasa ◽  
Yosuke Nishikawa ◽  
Genji Kurisu ◽  
Shinobu Itoh ◽  
...  
Keyword(s):  
Michael Addition ◽  
In Silico ◽  
Addition Reaction ◽  
Single Point ◽  
Point Mutations ◽  
Unsaturated Ketone ◽  
Michael Addition Reaction ◽  
Beta Barrel ◽  
Cupin Superfamily ◽  
Single Point Mutations

Cupin superfamily proteins (TM1459) work as a macromolecular ligand framework with a double-stranded beta-barrel structure ligating to a Cu ion through histidine side chains. Variegating the first coordination sphere of TM1459 revealed that H52A and H54A/H58A mutants effectively catalyzed the diastereo- and enantio-selective Michael addition reaction of nitroalkanes to an α,β-unsaturated ketone. Moreover, in silico substrate docking signified C106N and F104W single-point mutations, which inverted the diastereoselectivity of H52A and further improved the stereoselectivity of H54A/H58A, respectively.

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

2020 ◽  
Author(s):  
Xin Yi See ◽  
Benjamin Reiner ◽  
Xuelan Wen ◽  
T. Alexander Wheeler ◽  
Channing Klein ◽  
...  
Keyword(s):  
Principal Component Analysis ◽  
De Novo ◽  
Principal Component ◽  
Component Analysis ◽  
Catalyst Design ◽  
Data Driven ◽  
Initial Reaction ◽  
Training Set ◽  
Reaction Conditions ◽  
Component Loadings

<div> <div> <div> <p>Herein, we describe the use of iterative supervised principal component analysis (ISPCA) in de novo catalyst design. The regioselective synthesis of 2,5-dimethyl-1,3,4-triphenyl-1H- pyrrole (C) via Ti- catalyzed formal [2+2+1] cycloaddition of phenyl propyne and azobenzene was targeted as a proof of principle. The initial reaction conditions led to an unselective mixture of all possible pyrrole regioisomers. ISPCA was conducted on a training set of catalysts, and their performance was regressed against the scores from the top three principal components. Component loadings from this PCA space along with k-means clustering were used to inform the design of new test catalysts. The selectivity of a prospective test set was predicted in silico using the ISPCA model, and only optimal candidates were synthesized and tested experimentally. This data-driven predictive-modeling workflow was iterated, and after only three generations the catalytic selectivity was improved from 0.5 (statistical mixture of products) to over 11 (> 90% C) by incorporating 2,6-dimethyl- 4-(pyrrolidin-1-yl)pyridine as a ligand. The successful development of a highly selective catalyst without resorting to long, stochastic screening processes demonstrates the inherent power of ISPCA in de novo catalyst design and should motivate the general use of ISPCA in reaction development. </p> </div> </div> </div>

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

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