A DFT/PCM-based methodology for predicting solvolytic reactivities of organic carbonates

2018 ◽  
Vol 16 (25) ◽  
pp. 4665-4674
Author(s):  
Mirela Matić ◽  
Bernard Denegri
Keyword(s):  
Organic Carbonates ◽  
Organic Carbonate ◽  
Leaving Groups

Reactivities of bicarbonate and various organic carbonate leaving groups were determined by using a very good correlation between calculated (IEFPCM/M06-2X) and measured heterolytic barriers.

Zeolite-mediated production of cyclic organic carbonates: reaction of CO2 with styrene oxide on zeolite Y impregnated with metal halides

2021 ◽  
Vol 6 (4) ◽  
pp. 672-678
Author(s):  
Leonardo P. Ozorio ◽  
Fábio J. S. Henrique ◽  
James W. Comerford ◽  
Michael North ◽  
Claudio J. A. Mota
Keyword(s):  
Zeolite Y ◽  
Styrene Oxide ◽  
Metal Halides ◽  
Carbonate Production ◽  
Organic Carbonates ◽  
Organic Carbonate

Zeolites impregnated with metal halides as efficient catalysts for cyclic organic carbonate production.

scholarly journals Studying the Properties of PVdF-HFP Based Lithium Polymer Electrolytes Using non-ionic Surfactants as Plasticizers

2021 ◽  
Vol 58 (1) ◽  
pp. 237-247
Author(s):  
Leire Zubizarreta ◽  
Mayte Gil-Agusti ◽  
Juan Carlos Espinosa ◽  
Marta Garcia-Pellicer ◽  
Alfredo Quijano-Lopez
Keyword(s):  
Ionic Conductivity ◽  
Polymer Electrolytes ◽  
Salt Content ◽  
Lithium Ion ◽  
Electrochemical Stability ◽  
Ionic Surfactants ◽  
Organic Carbonates ◽  
Organic Carbonate ◽  
Triton X ◽  
Different Molecular Weight

In this study, two different non-ionic surfactants have been evaluated as a plasticizer in lithium polymer electrolytes and compared with an organic carbonate-based plasticizer. To that end, non-ionic surfactants with different molecular weight and structure have been selected (Triton� X-100 and Brij�L23) and compared with organic carbonates (EC:DEC1:1) as plasticizers in lithium polymer electrolytes. The effect of the plasticizer content, salt content and surfactant characteristics on properties such as ionic conductivity, thermal stability and electrochemical stability of lithium polymer electrolytes has been studied. The results obtained show that the non-ionic surfactants studied as plasticizers (Triton� X-100 and Brij�L23) give lithium polymer electrolytes with higher thermal and electrochemical stability than organic carbonates, thus making them promising plasticizers for lithium polymer electrolytes, especially for high voltage lithium-ion batteries. Surfactant structure could influence the ionic conductivity of the polymer electrolytes, with the linear surfactants being more suitable for this application.

Green Chemistry and Green Solvents: An Overview

2020 ◽  
Vol 7 (3) ◽  
pp. 314-325
Author(s):  
Barla Karuna Devi ◽  
Swathi Naraparaju ◽  
Chaganti Soujanya ◽  
Sayan Dutta Gupta
Keyword(s):  
Ionic Liquids ◽  
Green Chemistry ◽  
Chemical Reaction ◽  
Supercritical Co2 ◽  
Environmental Problems ◽  
Green Solvents ◽  
Eutectic Mixtures ◽  
Organic Carbonates

: Green chemistry emphasizes designing novel routes to overcome health and environmental problems that occur during a chemical reaction. Green solvents are used in place of conventional solvents that are hazardous to both human and the environment. Solvents like water, ionic liquids, supercritical CO2, biosolvents, organic carbonates, and deep eutectic mixtures can be used as green solvents. The review focuses on the properties, applications, and limitations of these solvents.

The effect of steric size of leaving group on rates of the competing syn- and anti-pathways in biomolecular elimination

1980 ◽  
Vol 45 (8) ◽  
pp. 2171-2178
Author(s):  
Jiří Závada ◽  
Magdalena Pánková
Keyword(s):  
Comparative Analysis ◽  
Homologous Series ◽  
Leaving Group ◽  
Leaving Groups

Approximate rates of the competing syn- and anti-pathways have been determined in t-C4H9OK-t-C4H9OH promoted elimination from two homologous series of tosylates: I-OTs trans-III (R = H, CH3, C2H5, n-C3H7, i-C3H7, t-C4H9) and II-OTs trans-IV (R = CH3, C2H5, n-C3H7, i-C3H7, t-C4H9). A comparison has been made with rates of the same processes in the (+) elimination of the corresponding trimethylammonium salts I-N(CH3)3 trans-III and (+) II-N(CH3)3 trans-IV. The title effect is demonstrated by a comparative analysis of the rate patterns obtained for the two leaving groups.

Copper(II) complexes with tridentate halogen‐substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving group and ligand flexibility on antiproliferative activities

2021 ◽  
Author(s):  
Nazanin Kordestani ◽  
Hadi Amiri Rudbari ◽  
Alexandra R Fernandes ◽  
Luís R Raposo ◽  
André Luz ◽  
...  
Keyword(s):  
Schiff Base ◽  
Anticancer Activity ◽  
Crystal Structures ◽  
Copper Complexes ◽  
Schiff Base Ligands ◽  
Leaving Group ◽  
Leaving Groups ◽  
Tridentate Schiff Base ◽  
Antiproliferative Activities

To investigate the effect of different halogen substituents, leaving groups and the flexibility of ligand on the anticancer activity of copper complexes, sixteen copper(II) complexes with eight different tridentate Schiff-base...

scholarly journals The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction

2021 ◽  
Author(s):  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Linear Models ◽  
Theoretical Calculations ◽  
Computational Method ◽  
Basis Set ◽  
Free Energies ◽  
Nitrogen And Phosphorus ◽  
Atom Pairs ◽  
Leaving Groups ◽  
First Time ◽  
Nitrogen Phosphorus

AbstractThis communication gives an overview of the relationships between four reactions that although related were not always perceived as such: SN2, Walden, Finkelstein, and Menshutkin. Binary interactions (SN2 & Walden, SN2 & Menshutkin, SN2 & Finkelstein, Walden & Menshutkin, Walden & Finkelstein, Menshutkin & Finkelstein) were reported. Carbon, silicon, nitrogen, and phosphorus as central atoms and fluorides, chlorides, bromides, and iodides as lateral atoms were considered. Theoretical calculations provide Gibbs free energies that were analyzed with linear models to obtain the halide contributions. The M06-2x DFT computational method and the 6-311++G(d,p) basis set have been used for all atoms except for iodine where the effective core potential def2-TZVP basis set was used. Concerning the central atom pairs, carbon/silicon vs. nitrogen/phosphorus, we reported here for the first time that the effect of valence expansion was known for Si but not for P. Concerning the lateral halogen atoms, some empirical models including the interaction between F and I as entering and leaving groups explain the Gibbs free energies.

scholarly journals Synthesis of Carbohydrate Based Macrolactones and Their Applications as Receptors for Ion Recognition and Catalysis

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3394
Author(s):  
Surya B. Adhikari ◽  
Anji Chen ◽  
Guijun Wang
Keyword(s):  
Nucleophilic Substitution ◽  
Supramolecular Chemistry ◽  
Copper Sulfate ◽  
Substitution Reaction ◽  
Biological Properties ◽  
Anion Binding ◽  
Nucleophilic Substitution Reaction ◽  
Binding Properties ◽  
Intramolecular Nucleophilic Substitution ◽  
Leaving Groups

Glycomacrolactones exhibit many interesting biological properties, and they are also important in molecular recognitions and for supramolecular chemistry. Therefore, it is important to be able to access glycomacrocycles with different sizes and functionality. A new series of carbohydrate-based macrocycles containing triazole and lactone moieties have been designed and synthesized. The synthesis features an intramolecular nucleophilic substitution reaction for the macrocyclization step. In this article, the effect of some common sulfonate leaving groups is evaluated for macrolactonization. Using tosylate gave good selectivity for monolactonization products with good yields. Fourteen different macrocycles have been synthesized and characterized, of which eleven macrocycles are from cyclization of the C1 to C6 positions of N-acetyl D-glucosamine derivatives and three others from C2 to C6 cyclization of functionalized D-glucosamine derivatives. These novel macrolactones have unique structures and demonstrate interesting anion binding properties, especially for chloride. The macrocycles containing two triazoles form complexes with copper sulfate, and they are effective ligands for copper sulfate mediated azide-alkyne cycloaddition reactions (CuAAC). In addition, several macrocycles show some selectivity for different alkynes.

Bromonium salts: diaryl-λ3-bromanes as halogen-bonding organocatalysts

2021 ◽  
Author(s):  
Yasushi Yoshida ◽  
Seitaro Ishikawa ◽  
Takashi Mino ◽  
Masami Sakamoto
Keyword(s):  
Halogen Bonding ◽  
Product Yield ◽  
Catalytic Application ◽  
Leaving Groups

Bromonium salts have been typically but infrequently used as good leaving groups owing to their high nucleofugality. Herein, we report the synthesis of stable bromonium salts and their first catalytic application, with excellent product yield.

scholarly journals Synthesis and biological evaluation of platinum–acridine hybrid agents modified with bipyridine non-leaving groups

2009 ◽  
Vol 19 (13) ◽  
pp. 3423-3425 ◽  
Author(s):  
Alexander R. Kheradi ◽  
Gilda Saluta ◽  
Gregory L. Kucera ◽  
Cynthia S. Day ◽  
Ulrich Bierbach
Keyword(s):  
Biological Evaluation ◽  
Leaving Groups ◽  
Synthesis And Biological Evaluation
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