A COMPUTER SIMULATION STUDY ON LEWIS ACID–BASE INTERACTIONS AND COOPERATIVE C-H⋯O WEAK HYDROGEN BONDING IN VARIOUS CO2 COMPLEXES

2011 ◽  
Vol 10 (04) ◽  
pp. 483-508 ◽  
Author(s):  
XINGMEI ZHANG ◽  
XIAOLONG HAN ◽  
WENHAO XU
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Lewis Acid ◽  
Many Body ◽  
Acid Base ◽  
Base Interaction ◽  
Many Body Interactions ◽  
Acid Base Interaction

The Lewis acid–base interaction and cooperative C-H⋯O weak hydrogen bonding have been widely suggested as two key factors in the solubility of CO2 -philic materials. In this work, both ab initio and Monte Carlo simulations were performed to investigate the properties of the two important interactions between CO2 and several common organic molecules. Binding energies, geometries and charge transfer were calculated by ab initio method, showing that the mutual enhancement between the two sorts of interactions plays an important role in the stability of the CO2 complexes. Monte Carlo simulations were employed to investigate the effect of many-body interactions in real solutions. The results show that the many-body interactions also have a significant impact on the energetic and geometric properties of the CO2 complexes. Moreover, the self-aggregation of strong polar molecules will greatly weaken the effective Lewis acid–base interaction due to the zone overlapping, which needs to be taken into account in the design of future CO2 -philes.

Development of Novel C–H Bond Transformations and Their Application to the Synthesis of Organic Functional Molecules

Synlett ◽  
2018 ◽  
Vol 29 (16) ◽  
pp. 2093-2107 ◽  
Author(s):  
Yoichiro Kuninobu
Keyword(s):  
Hydrogen Bonding ◽  
Lewis Acid ◽  
Functional Materials ◽  
Personal Account ◽  
Acid Base ◽  
Base Interaction ◽  
Conjugated Molecules ◽  
Heteroaromatic Compounds ◽  
Acid Unit ◽  
Acid Base Interaction

This personal account summarizes our recent progress in the development of C–H transformations. We achieved ortho-selective C–H borylations and silylations by using Lewis acid–base interaction between two substrates and we achieved meta- and ortho-selective C–H borylations by using hydrogen bonding or Lewis acid–base interaction between a hydrogen donor or Lewis acid unit of a ligand and a functional group of a substrate. Regioselective C–H trifluoromethylations and related reactions of six-membered heteroaromatic compounds were realized at their 2- and 4-positions and at their benzylic positions. In addition, we developed C–H transformations directed towards the synthesis of organic functional materials, such as highly soluble polyimides or π-conjugated molecules containing either heteroatom(s) or a Lewis acid–base interaction.1 Introduction2 Regioselective C–H Transformations Controlled by Noncovalent Bond Interactions2.1 Regioselective C–H Transformations Controlled by Lewis Acid–Base Interaction between Two Substrates2.2 Regioselective C–H Transformation Controlled by Hydrogen Bonding between Ligand and Substrate2.3 Regioselective C–H Transformations Controlled by Lewis Acid–Base Interactions between Ligands and Substrates3 Trifluoromethylation and Related Transformations of Six-Membered Heteroaromatic Compounds3.1 2-Position-Selective C–H Trifluoromethylation of Six-Membered Heteroaromatic Compounds3.2 4-Position-Selective C–H Trifluoromethylation of Six-Membered Heteroaromatic Compounds3.3 Benzyl Position-Selective C–H Trifluoromethylation of Six-Membered Heteroaromatic Compounds4 C–H Transformations Leading to the Synthesis of Organic Functional Materials4.1 Heteroatom-Containing π-Conjugated Molecules4.2 π-Conjugated Molecules Containing a Lewis Acid–Base Interaction4.3 Soluble Polyimide Derivatives5 Conclusions

Lewis acids in situ modulate pyridazine-imine Ni catalysed ethylene (co)polymerisation

2019 ◽  
Vol 43 (34) ◽  
pp. 13630-13634 ◽  
Author(s):  
Guohong Wang ◽  
Min Li ◽  
Wenmin Pang ◽  
Min Chen ◽  
Chen Tan
Keyword(s):  
Electron Density ◽  
Lewis Acid ◽  
Lewis Acids ◽  
Acid Base ◽  
Base Interaction ◽  
Acid Base Interaction

The Lewis acid-base interaction between B(iii) Lewis acids and the pyridazine moiety reduced the electron density from the Ni center and in situ modulated the pyridazine-imine nickel catalyzed ethylene (co)polymerisation.

scholarly journals An all solid-state Li ion battery composed of low molecular weight crystalline electrolyte

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8780-8789 ◽  
Author(s):  
Prerna Joshi ◽  
Raman Vedarajan ◽  
Anjaiah Sheelam ◽  
Kothandaraman Ramanujam ◽  
Bernard Malaman ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Solid State ◽  
Lewis Acid ◽  
Low Molecular Weight ◽  
Li Ion Battery ◽  
Acid Base ◽  
Base Interaction ◽  
Li Ion ◽  
Acid Base Interaction

A non-polymer crystalline organoboron electrolyte results in the formation of nano-channels for directional conduction of Li ions, owing to presence of boron, allowing Lewis acid–base interaction.

scholarly journals Front Cover: Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides (Chem. Asian J. 23/2020)

2020 ◽  
Vol 15 (23) ◽  
pp. 3913-3913
Author(s):  
Daniela Rodrigues Silva ◽  
Lucas Azevedo Santos ◽  
Matheus P. Freitas ◽  
Célia Fonseca Guerra ◽  
Trevor A. Hamlin
Keyword(s):  
Lewis Acid ◽  
Acid Base ◽  
Base Interaction ◽  
Front Cover ◽  
Acid Base Interaction
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