Results 191 to 200 of about 744,099 (279)

Revisiting conventional noncovalent interactions towards a complete understanding: from tetrel to pnicogen, chalcogen, and halogen bond. [PDF]

RSC Adv, 2023
Phan Dang CT, Tam NM, Huynh TN, Trung NT.   +3 more
europepmc   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Redox‐Neutral Vicinal Dialkylation of Aryl Boronic Esters via the Palladium/Norbornene Cooperative Catalysis

Angewandte Chemie, EarlyView.
A new mode of the palladium/norbornene (Pd/NBE) cooperative catalysis, that is, redox‐neutral difunctionalization of aryl boronic esters with two electrophiles, has been developed, which can be used to streamline the preparation of a functionalized benzoazepane.
Rong Ye, Peimiao He, Liyan Kan, Thomas R. Plambeck, Guangbin Dong   +4 more
wiley   +2 more sources

Highly Enantioselective Organocatalysis with Bidentate Halogen Bond Donors. [PDF]

Angew Chem Int Ed Engl
Wolf J, Mohanan MP, Robidas R, Sutar RL, Engelage E, Legault CY, Huber SM.   +6 more
europepmc   +1 more source

Hyperconjugative Interactions of the Carbon-Halogen Bond that Influence the Geometry of Cyclic α-Haloacetals. [PDF]

J Org Chem, 2022
Demkiw KM, Hu CT, Woerpel KA.
europepmc   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Cocrystals of 1,2-Diiodotetrafluorobenzene with Pyridine Derivatives: Pyridine Nitrogen as a Bifurcated Acceptor with Ortho-Diiodo Halogen Bond Donors. [PDF]

Cryst Growth Des
Bedeković N, Magnabosco A, Stilinović V, Cinčić D.   +3 more
europepmc   +1 more source

Pushing the Limits of Characterising a Weak Halogen Bond in Solution. [PDF]

Chemistry, 2022
Peintner S, Erdélyi M.
europepmc   +1 more source

Direct Access to Chiral Piperidines by Enantioselective HAT‐Initiated C(sp3)─H Oxidation

Angewandte Chemie, EarlyView.
The direct desymmetrization of piperidines is achieved through manganese‐catalyzed enantioselective α‐C(sp3)─H oxidation with hydrogen peroxide, affording versatile chiral N,O‐acetals in good yields and with high enantio‐ and diastereoselectivity. These intermediates provide access to diverse functionalized piperidines with retention of chirality ...
Sethuraman Muthuramalingam, Josep M. Luis, Arnau Call, Quentin Lefebvre, Matthew S. Sigman, Miquel Costas   +5 more
wiley   +2 more sources

Design of a halogen bond catalyzed DNA endonuclease. [PDF]

Proc Natl Acad Sci U S A
Walker MG, Mendez CG, Ho AN, Czarny RS, Rappé AK, Ho PS.   +5 more
europepmc   +1 more source