The saddle point of the nucleophilic substitution reaction Cl − + CH 3 Cl: results of large-scale coupled cluster calculations

1998 ◽  
Vol 99 (6) ◽  
pp. 426-428
Author(s):  
Peter Botschwina
Keyword(s):  
Saddle Point ◽  
Nucleophilic Substitution ◽  
Substitution Reaction ◽  
Large Scale ◽  
Nucleophilic Substitution Reaction ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

A theoretical investigation of the silicon-carbon chain molecule SiC8

2000 ◽  
Vol 214 (6) ◽  
Author(s):  
Peter Botschwina ◽  
B. Schulz ◽  
Rainer Oswald ◽  
H. Stoll
Keyword(s):  
Theoretical Investigation ◽  
Large Scale ◽  
Carbon Chain ◽  
Coupled Cluster ◽  
Chain Molecule ◽  
Cluster Calculations ◽  
Silicon Carbon ◽  
Coupled Cluster Calculations

Large-scale coupled cluster calculations have been carried out for linear SiC

Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

2014 ◽  
Vol 118 (39) ◽  
pp. 9087-9093 ◽  
Author(s):  
Han-Shi Hu ◽  
Kiran Bhaskaran-Nair ◽  
Edoardo Aprà ◽  
Niranjan Govind ◽  
Karol Kowalski
Keyword(s):  
Large Scale ◽  
Open Shell ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Triplet States ◽  
Cluster Calculations ◽  
Shell Equation ◽  
Β Carotene ◽  
Coupled Cluster Calculations

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.

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