DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler−Natta Catalytic System: Expanding the Role of the Donors

2010 ◽  
Vol 114 (37) ◽  
pp. 15771-15781 ◽  
Author(s):  
Kumar Vanka ◽  
Gurmeet Singh ◽  
Divya Iyer ◽  
Virendra K. Gupta
Keyword(s):  
Catalytic System ◽  
Lewis Base ◽  
Dft Study

Can the Lewis basicity of an isolated solvent molecule be used for characterizing solvent effects?

2020 ◽  
Vol 16 ◽  
Author(s):  
Jean-François Gal ◽  
Pierre-Charles Maria
Keyword(s):  
Solvent Effects ◽  
Molecular Level ◽  
Solvent Molecule ◽  
Lewis Base ◽  
Bulk Liquid ◽  
Donor Number ◽  
Special Focus ◽  
Solution Processes ◽  
Inert Solvent

Background: The ubiquitous Lewis acid/base interactions are important in solution processes. Analytical chemistry may benefit of a better understanding of the role of Lewis basicity, at the molecular level or acting through a bulk solvent effect. Objective: To clearly delineate (i) the basicity at a molecular level, hereafter referred as solute basicity, and (ii) the solvent basicity, which is a bulk-liquid property. Method: The literature that relates Lewis basicity scales and solvent effects is analyzed. A special focus is placed on two extensive scales, the Donor Number, DN, and the BF3 affinity scale, BF3A, which were obtained by calorimetric measurement on molecules as solutes diluted in a quasi-inert solvent, and therefore define a molecular Lewis basicity. We discuss the validity of these solute scales when regarded as solvent scales, in particular when the basicity of strongly associated liquids is discussed. Results: We demonstrate the drawbacks of confusing the Lewis basicity of a solvent molecule, isolated as solute, and that of the bulk liquid solvent itself. Conclusion: Consequently, we recommend a reasoned use of the concept of Lewis basicity taking clearly into account the specificity of the process for which a Lewis basicity effect may be invoked. In particular, the action of the Lewis base, either as an isolated entity, or as a bulk liquid, must be distinguished.

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

Why do zeolites induce an unprecedented electronic state on exchanged metal ions?

2017 ◽  
Vol 19 (36) ◽  
pp. 25105-25114 ◽  
Author(s):  
Akira Oda ◽  
Takahiro Ohkubo ◽  
Takashi Yumura ◽  
Hisayoshi Kobayashi ◽  
Yasushige Kuroda
Keyword(s):  
Metal Ions ◽  
Electronic State ◽  
Base Metal ◽  
Metal Ion ◽  
High Efficiency ◽  
Lewis Base ◽  
Mfi Zeolite ◽  
Adsorption Processes ◽  
Exact Position

Understanding the exact position and the detailed role of the Al array in zeolites is essential for elucidating the origin of unique properties and for designing zeolite materials with high efficiency in catalytic and adsorption processes. In this work, we advanced pivotal roles of Lewis base–metal ion bifunctionality caused by Al atoms arrayed circumferentially in the MFI-zeolite pores.

Elucidating the Key Role of a Lewis Base Solvent in the Formation of Perovskite Films Fabricated from the Lewis Adduct Approach

2017 ◽  
Vol 9 (38) ◽  
pp. 32868-32875 ◽  
Author(s):  
Xiaobing Cao ◽  
Lili Zhi ◽  
Yahui Li ◽  
Fei Fang ◽  
Xian Cui ◽  
...  
Keyword(s):  
Lewis Base ◽  
Lewis Adduct

scholarly journals Dual metal and Lewis base catalysis approach for asymmetric synthesis of dihydroquinolines and the α-arylation of aldehydes via N-acyliminium ions

2015 ◽  
Vol 51 (87) ◽  
pp. 15788-15791 ◽  
Author(s):  
Chandra M. R. Volla ◽  
Eleonora Fava ◽  
Iuliana Atodiresei ◽  
Magnus Rueping
Keyword(s):  
Asymmetric Synthesis ◽  
Catalytic System ◽  
Optically Active ◽  
Lewis Base ◽  
Base Catalysis ◽  
Asymmetric Addition ◽  
Acyliminium Ions ◽  
Indium Triflate ◽  
Dual Metal

A dual catalytic system consisting of indium triflate and a chiral imidazolidinone catalyzes the asymmetric addition of aldehydes to N-acyl quinoliniums furnishing optically active dihydroquinolines in good yields and excellent selectivities.

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