Abstract: Ferrocenyl-based unsymmetrical ligands containing di(1-adamantyl)phosphino groups with general formula, Fc(Ad2P) (R2P) and corresponding metal complexes, include metal halide complexes, N-biphenyl metal cationic complexes and R-allyl metal cationic complexes, useful in catalysis. The ligands and complexes overcome problems with conventional catalysts, providing new routes to previously challenging cross-coupling reactions, including C—P coupling, Csp2-Csp3 coupling and other conventional cross-coupling applications, while being scalable so that they can be provided in sufficient quantity and purity for industrial applications.

Abstract: The present disclosure provides methods and systems for optimizing chemical reactions through machine learning. Chemical spaces are defined by grouping prospective chemicals based on selected features. Representative chemicals are selected from each group to assemble a test kit. The test kit is then used to identify the best catalyst or ligand for a catalytic chemical reaction. In some embodiments, the system can recommend a test kit, receive results from experiments, generate a distance matrix, and rank prospective chemicals based on scores obtained for their representative chemicals. The methods involve reducing the dimensionality of chemical features and normalizing distances. The disclosed embodiments can suggest prospective chemicals for optimizing chemical reactions by sorting them based on scores obtained from representative chemicals.

Abstract: Provided is an optimized process for the synthesis of palladium(0) phosphine complexes. The process described herein is characterized by a more efficient reaction control, high yield and purity, the use of readily available starting materials, and savings in reaction time and steps, thereby offering increased sustainability when compared to processes reported in the state of the art.

Abstract: Ferrocenyl-based unsymmetrical ligands containing di(1-adamantyl)phosphino groups with general formula, Fc(Ad2P) (R2P) and corresponding metal complexes, include metal halide complexes, N-biphenyl metal cationic complexes and R-allyl metal cationic complexes, useful in catalysis. The ligands and complexes overcome problems with conventional catalysts, providing new routes to previously challenging cross-coupling reactions, including C—P coupling, Csp2—Csp3 coupling and other conventional cross-coupling applications, while being scalable so that they can be provided in sufficient quantity and purity for industrial applications.

Abstract: The present invention provides a palladium(II) complex of formula (1). R12, m, and X are described in the specification. The invention also provides a process for the preparation of the complex, and its use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: A process for the preparation of a complex of formula (I): the process comprising the step of reacting a complex of formula (II) or a complex of formula RuX3.H2O (IV) with a bidentate ligand of formula (III) wherein R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, A, B, and X are described in the specification; the molar ratio of the complex of formula (II): the bidentate ligand of formula (III) is about 1:6 to about 1:8 or the molar ratio of the complex of formula (IV): the bidentate ligand of formula (III) is about 1:3 to about 1:4; and the process is carried out in water or a water-based solvent, wherein the water-based solvent comprises at least 60% water (by volume) and an organic solvent, at one or more temperatures in the range of about 80° C. to 110° C.

Abstract: The present invention provides a palladium(II) complex of formula (1). R12, m, and X are described in the specification. The invention also provides a process for the preparation of the complex, and its use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: The present invention provides a palladium(II) complex of formula (1) or a palladium(II) complex of formula (2). R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R18, R19, R20, R21, R22, R23 and R24, m, E and X are described in the specification. The invention also provides a process for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: The present invention provides a palladium(II) complex of formula (1) or a palladium(II) complex of formula (2). R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R18, R19, R20, R21, R22, R23 and R24, m, E and X are described in the specification. The invention also provides a process for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: The present invention provides a process for the preparation of a complex of formula (I): comprising the step of reacting Pd(diolefin)X2 or PdX2 and PR1R2R3 in a solvent to form the complex of formula (I), wherein the process is carried out in the absence of a base, the molar ratio of Pd(diolefin)X2:PR1R2R3 or PdX2:PR1R2R3 is greater than 1:1.1, up to about 1:2.5; each X is independently a halide; and R1, R2 and R3 are independently selected from the group consisting of tert-butyl and isopropyl.

Abstract: The present invention provides a palladium(II) complex of formula (1) or a palladium(II) complex of formula (2). R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R18, R19, R20, R21, R22, R23 and R24, m, E and X are described in the specification. The invention also provides a process for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: The present invention provides a process for the preparation of a complex of formula (I): comprising the step of reacting Pd(diolefin)X2 or PdX2 and PR1 R2R3 in a solvent to form the complex of formula (I), wherein the process is carried out in the absence of a base, the molar ratio of Pd(diolefin)X2:PR1 R2R3 or PdX2:PR1 R2R3 is greater than 1:1.1, up to about 1:2.5; each X is independently a halide; and R1, R2 and R3 are independently selected from the group consisting of tert-butyl and isopropyl.

Abstract: The present invention provides a palladium(II) complex of formula (1) or a palladium(II) complex of formula (2). R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R18, R19, R20, R21, R22, R23 and R24, m, E and X are described in the specification. The invention also provides a process for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: A palladium(II) complex of formula (1) or a palladium(II) complex of formula (2). Also, a process for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: A palladium(II) complex of formula (1) or a palladium(II) complex of formula (3). Also, processes for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: A palladium(II) complex of formula (1) or a palladium(II) complex of formula (2). Also, a process for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.

Abstract: A palladium(II) complex of formula (1) or a palladium(II) complex of formula (3). Also, processes for the preparation of the complexes, and their use in carbon-carbon and carbon-heteroatom coupling reactions.