Issue 37, 2024

Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions

Abstract

A combination of density functional theory (DFT) calculations and microkinetic simulations is applied to the study of condensation between N-acyl-hydrazides and aldehydes in acidic media to produce the active pharmaceutical ingredients (API) nitrofurantoin and dantrolene. Previous experimental reports have shown that the use of ball milling conditions leads to a reduction in the reaction time, which is associated with a significant reduction of waste. This result is reproduced by the current calculations, which additionally provide a detailed mechanistic explanation for this behavior.

Graphical abstract: Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions

Supplementary files

Article information

Article type
Paper
Submitted
19 apr 2024
Accepted
27 aug 2024
First published
27 aug 2024

Phys. Chem. Chem. Phys., 2024,26, 24288-24293

Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions

D. M. Galeas, I. Tolbatov, E. Colacino and F. Maseras, Phys. Chem. Chem. Phys., 2024, 26, 24288 DOI: 10.1039/D4CP01613K

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