Toward a Combined Molecular Dynamics and Quantum Mechanical Approach to Understanding Solvent Effects on Chemical Processes in the Pharmaceutical Industry: The Case of a Lewis Acid-Mediated S<sub>N</sub>Ar Reaction-Reference-Cited by-同舟云学术

Toward a Combined Molecular Dynamics and Quantum Mechanical Approach to Understanding Solvent Effects on Chemical Processes in the Pharmaceutical Industry: The Case of a Lewis Acid-Mediated S_NAr Reaction

Published:2023-03-29 Issue:4 Volume:27 Page:742-754
ISSN:1083-6160
Container-title:Organic Process Research & Development
language:en
Short-container-title:Org. Process Res. Dev.

Author:

Tanoury Gerald J.¹^ORCID,Iyemperumal Satish Kumar²,Lee Elaine C.¹^ORCID

Affiliation:

1. Process Chemistry, Vertex Pharmaceuticals Incorporated, 50 Northern Avenue, Boston, Massachusetts 02210, United States

2. Engineering and Material Sciences, Vertex Pharmaceuticals Incorporated, 50 Northern Avenue, Boston, Massachusetts 02210, United States

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.oprd.3c00010

Reference70 articles.

1. Solvents and Solvent Effects: An Introduction

2. Probing Solvation Dynamics around Aromatic and Biological Molecules at the Single-Molecular Level

3. The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

4. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

5. Evaluating Solvent Effects at the Aqueous/Pt(111) Interface

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