Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment

ACS Catalysis ◽  
2022 ◽  
pp. 1497-1507
Author(s):  
Juliane Heitkämper ◽  
Justin Herrmann ◽  
Marvin Titze ◽  
Soeren M. Bauch ◽  
René Peters ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Quantum Chemical ◽  
Onium Salt ◽  
Asymmetric Hydroboration ◽  
Theory And Experiment

ChemInform Abstract: Control of Hetero-Diels-Alder Stereoselectivity Through Solvent Polarity and Broensted or Lewis Acid Catalysis; Theory and Experiment.

ChemInform ◽  
2014 ◽  
Vol 45 (12) ◽  
pp. no-no
Author(s):  
Olivier Loiseleur ◽  
Jerome Cassayre ◽  
Dominique Leca ◽  
Francesca Gaggini ◽  
Susan N. Pieniazek ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Acid Catalysis ◽  
Solvent Polarity ◽  
Diels Alder ◽  
Lewis Acid Catalysis ◽  
Theory And Experiment

scholarly journals Tetrel Bonding in CB11H11 Carbonium Ylide

2021 ◽  
Author(s):  
Maxime Ferrer ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Josep M. Oliva-Enrich
Keyword(s):  
Lewis Acid ◽  
Quantum Chemical ◽  
Molecular Electrostatic Potential ◽  
Weak Interactions ◽  
Topological Analysis ◽  
Closed Shell ◽  
Lewis Bases ◽  
High Level ◽  
Quantum Chemical Computations ◽  
Vacant Orbital

High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CB11H11 - obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborate anion CB11H12() and acting as Lewis acid (LA) - and Lewis bases (LB) of different type; the electron donor groups in the tetrel bond feature carbon, nitrogen, oxygen, fluorine, silicon, phosphorus, sulphur and chlorine atomic centers in neutral molecules as well as anions H(-), OH(-) and F(-). The empty radial 2pr vacant orbital on the carbon center in CB11H11 , which corresponds to the LUMO, acts as a Lewis acid or electron attractor, as shown by the molecular electrostatic potential (MEP) and electron localization funcion (ELF). The thermochemistry and topological analysis of the complexes {CB11H11:LB} are comprehensively analyzed, and classified according to sharing or closed-shell interactions. ELF analysis shows that the tetrel C···X bond ranges from very polarised bonds, as in H11B11C:F() to very weak interactions as in H11B11C···FH and H11B11C···O=C=O.

Quantum-chemical investigation of the formation of Lewis acid centers of high-siliceous zeolites

2000 ◽  
Vol 158 (1) ◽  
pp. 481-486 ◽  
Author(s):  
A.A Lamberov ◽  
An.M Kuznetsov ◽  
M.S Shapnik ◽  
A.N Masliy ◽  
S.V Borisevich ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
Acid Centers

Quantum-chemical analysis of the coordination of nitroxide probes by Lewis acid sites on the surface of Al2O3

1997 ◽  
Vol 7 (5) ◽  
pp. 191-193 ◽  
Author(s):  
Nikolai D. Chuvylkin ◽  
Andrei M. Tokmachev ◽  
Alexander V. Fionov ◽  
Elena V. Lunina
Keyword(s):  
Chemical Analysis ◽  
Lewis Acid ◽  
Quantum Chemical ◽  
Acid Sites ◽  
Lewis Acid Sites ◽  
Quantum Chemical Analysis

scholarly journals Magnetic anisotropy of a CoII single ion magnet with distorted trigonal prismatic coordination: theory and experiment

2016 ◽  
Vol 18 (43) ◽  
pp. 30135-30143 ◽  
Author(s):  
Yan Peng ◽  
Tilmann Bodenstein ◽  
Karin Fink ◽  
Valeriu Mereacre ◽  
Christopher E. Anson ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Coordination Geometry ◽  
Coordination Theory ◽  
Trigonal Prismatic Coordination ◽  
Trigonal Prismatic ◽  
Theory And Experiment

The single-ion magnetic properties of a trigonal-prismatic Co(ii) complex (left) are explored experimentally as well as analysed with respect to the coordination geometry by quantum chemical ab initio methods.

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