Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the SN2 Reaction of NO2-with CH3CH2Cl and CH3CH2Br in DMSO Solution

2007 ◽  
Vol 111 (40) ◽  
pp. 10068-10074 ◽  
Author(s):  
Eduard Westphal ◽  
Josefredo R. Pliego
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Model Prediction ◽  
Density Functional ◽  
Dmso Solution ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Functional Theory ◽  
Product Ratio ◽  
Continuum Solvation Model

scholarly journals Modelling uranyl chemistry in liquid ammonia from density functional theory

2018 ◽  
Vol 54 (74) ◽  
pp. 10431-10434
Author(s):  
Nicolas Sieffert ◽  
Amol Thakkar ◽  
Michael Bühl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Ammonia ◽  
Continuum Solvation ◽  
Free Energies ◽  
Computationally Efficient ◽  
Solvation Model ◽  
Functional Theory ◽  
Continuum Solvation Model ◽  
Complexation Reactions

We developed a computationally-efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia.

Stabilization of glyphosate zwitterions and conformational/tautomerism mechanism in aqueous solution: insights from ab initio and density functional theory-continuum model calculations

2021 ◽  
Author(s):  
Outaf Fliss ◽  
Khaled Essalah ◽  
Arij Ben Fredj
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Continuum Model ◽  
Density Functional ◽  
Continuum Solvation ◽  
Functional Theory ◽  
Model Calculations ◽  
Conformational Interconversion ◽  
Solvation Models

Theoretical investigation of the conformational interconversion equilibria and the ZW ⇋ NE tautomerization process of glyphosate in an aqueous solution using IEFPCM and SMD continuum solvation models.

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