We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve set targeted properties. The flexibility and generality this tool are validated demonstrated with two examples: i) Ligand optimization exploration for Ni-catalyzed aryl-ether cleavage manipulating SMILES function derived from volcano ...

Abstract Polarized alkynes such as ynol ethers and ynamides have attracted much attention due to their inherent unique reactivity. Herein, we report Au(I)-catalyzed hydroalkoxylation/Claisen rearrangement cascade reactions of aryl with allylic alcohols. At the first stage (hydroalkoxylation) this reaction, attack alcohols or occurs at ?-position polarized in a completely regioselective manner. ...

Alkenyl halides were found to undergo coupling with aryl Grignard reagents to give the corresponding styrene derivatives in a stereo-retained manner. The cross-coupling reaction is considered to proceed through a single electron transfer mechanism.

Author Contributions:Drs Ally and Tang had full access to all the data in the study and take responsibility for the integrity of the data and the accuracy of the data analysis. Study concept and design: Ally, Tang, Epstein. Acquisition, analysis, or interpretation of data: All authors. Drafting of the manuscript: Ally, Tang, Lindgren, Acosta-Raphael, Rezaee. Critical revision of the manuscript ...

The methyl ether derivatives 2, 4 and 6 of the mulberry Diels-Alder adducts chalcomoracin (1) and mulberrofuran C (3) and kuwanon J (5) respectively have been synthesized by a thermal [4 + 2]-cycloaddition reaction between a chalcone and dehydroprenyl diene. A H-bonded ortho OH substituent on the chalcone was found to be essential for Diels-Alder reactivity. Density functional theory calculatio...