Improved efficiency of continuous conversion of alcohols to chlorides in flow microreactors with DESs/HCl via predictive fluid model

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2024-09-16 DOI:10.1016/j.molliq.2024.126041

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引用次数: 0

Abstract

The efficient and safe synthesis of chlorides is attractive in pharmaceutical chemicals yet presents challenges. Herein, a novel route has been developed for the conversion of alcohols into the corresponding alkyl chlorides in continuous flow microreactor. Meanwhile, the system utilizes deep eutectic solvents (DESs) hydrochloride solutions (DESs/HCl) as both solvents and catalysts for this reaction. The results suggest that the premixed mode continuous flow microreactor using DESs/HCl can significantly improve the harsh reaction conditions in the synthesis reaction of chlorides. Furthermore, tuning the HCl concentration under 383 K and 30 min conditions significantly increased the yields of n-Butanol chloride and Benzyl chloride to 86 % and 98 %, respectively. This work shows the great application potential of the continuous flow microreactor combined with DESs/HCl to convert alcohols into corresponding alkyl chlorides or aryl chlorides. Besides, the fluid model and HCl absorption kinetics were established based on the calculated diffusion coefficients (D_R), Damköhler number (Da), Bodenstein number (Bo), residence time (τ), and experimental results. The flow model of the mixture of DESs/HCl and alcohols in the microreactor was a plug flow, which is beneficial for improving the efficiency of this reaction.

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通过预测流体模型，提高使用 DESs/HCl 的流动微反应器中将醇类连续转化为氯化物的效率

高效、安全地合成氯化物对医药化学品具有吸引力，但也存在挑战。在此，我们开发了一条在连续流动微反应器中将醇类转化为相应烷基氯化物的新路线。同时，该系统利用深共晶溶剂（DESs）盐酸盐溶液（DESs/HCl）作为该反应的溶剂和催化剂。结果表明，使用 DESs/HCl 的预混合模式连续流微反应器可以显著改善氯化物合成反应中的苛刻反应条件。此外，在 383 K 和 30 分钟的条件下调节盐酸浓度，可显著提高正丁醇氯化物和苄基氯化物的产率，分别达到 86% 和 98%。这项工作显示了连续流微反应器与 DESs/HCl 结合将醇类转化为相应的烷基氯化物或芳基氯化物的巨大应用潜力。此外，根据计算的扩散系数（DR）、达姆克勒数（Da）、博登斯坦数（Bo）、停留时间（τ）和实验结果，建立了流体模型和 HCl 吸收动力学。微反应器中 DESs/HCl 和醇类混合物的流动模型为塞流，这有利于提高该反应的效率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.