ArticleMolecules (Basel, Switzerland)2019
A Method of Calculating the Kamlet-Abboud-Taft Solvatochromic Parameters Using COSMO-RS.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Solvent-Controlled Reaction Productivity and Mechanistic Pathways in the Multicomponent Synthesis of 2‑Amino-3-cyano‑4ACS organic & inorganic Au · 2026Article
- Solvents' and Reagents' Noninnocent Roles in the Groebke-Blackburn-Bienaymé (GBB) Multicomponent Reaction: Experimental and Computational Evidence.ACS organic & inorganic Au · 2025Article
- Reaction Optimization for Greener Chemistry with a Comprehensive Spreadsheet Tool.Molecules (Basel, Switzerland) · 2022Article
- Replacement of Less-Preferred Dipolar Aprotic and Ethereal Solvents in Synthetic Organic Chemistry with More Sustainable Alternatives.Chemical reviews · 2022Review
- Catalytic Approaches to Multicomponent Reactions: A Critical Review and Perspectives on the Roles of Catalysis.Molecules (Basel, Switzerland) · 2021Review
- Closed-Loop Electrolyte Design for Lithium-Mediated Ammonia Synthesis.ACS central science · 2021Article
- 3-Methoxybutan-2-one as a sustainable bio-based alternative to chlorinated solvents.RSC advances · 2021Article
- Suzuki-Miyaura cross coupling is not an informative reaction to demonstrate the performance of new solvents.Beilstein journal of organic chemistry · 2020Article
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4 authors.
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Abstract
There is demand for safer and bio-based solvents, brought on by legislation and sustainability objectives. The prediction of physical properties is highly desirable to help design new molecules. Here we present an in silico approach to obtain calculated Kamlet-Abboud-Taft solvatochromic parameters using virtual experiments. The tautomerisation equilibrium of methyl acetoacetate and dimedone was calculated in different solvents with COSMO-RS theory and converted into estimates of solvent dipolarity and hydrogen bond accepting ability, respectively. Hydrogen bond donating ability was calculated as a function of the electron deficient surface area on protic solvents. These polarity descriptors correlate with rate constants and equilibria, and so ability of calculated Kamlet-Abboud-Taft solvatochromic parameters to recreate experimental free energy relationships was tested with sixteen case studies taken from the literature. The accuracy of the calculated parameters was also satisfactory for solvent selection, as demonstrated with a 1,4-addition reaction and a multicomponent heterocycle synthesis.
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