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oai:figshare.com:article/34027388 2026-09-29T19:06:39Z category_1 category_146 category_915 category_7 category_873 category_734 category_931 category_132 portal_63 item_type_6 month_year_09_2026

Elucidation and Control of the Reaction Network for Efficient Synthesis of Di-tert-amyl Peroxide in Microreactor Huilin Yi (21602493) Hongwei Zhu (1427986) Junpeng Ren (21602496) Jian Zhao (219525) Aoqi Liu (8573640) Meijie Wang (5574557) Jie Jiang (187037) Bing Sun (44691) Biophysics Space Science Physical Sciences not elsewhere classified Medicine Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Information Systems not elsewhere classified Infectious Diseases three major classes multiple side reactions intense heat release dialkyl peroxide initiators di -< italic density functional theory alternative advanced approaches precise network steering microreactor di -< low product quality >- amyl peroxide organic peroxide synthesis complex reaction network high polymerization efficiency ex situ </ proposed reaction network reaction network situ </ purity product microreactor technology >- amyloxy efficient synthesis tert </ unclear mechanisms transferable framework temporal extension taee ), systematically deciphered systematic comparison mechanistic investigation mechanistic insights mb ), feedstock modulation exceed 96 btaop ). bis (< beyond delivering Di-<i>tert</i>-amyl peroxide (DTAP) is a class of dialkyl peroxide initiators with high polymerization efficiency. However, its traditional batch synthesis suffers from multiple side reactions with unclear mechanisms, poor interphase mass transfer, and intense heat release, ultimately leading to a low product quality. To address these challenges, a novel synthesis strategy coupled with mechanistic investigation is required to guide the DTAP production. In this work, microreactor technology was employed to elucidate and control the reaction network for the efficient synthesis of DTAP. The complex reaction network of peroxidation was systematically deciphered, leading to the identification of three major classes of impurities, including 2-methyl-2-butene (MB), <i>tert</i>-amyl ethyl ether (TAEE), and the previously unreported compound 2,2-bis(<i>tert</i>-amyloxy)propane (BTAOP). On the basis of these mechanistic insights, advanced control strategies including <i>ex situ</i> temporal extension and <i>in situ</i> feedstock modulation were proposed to further improve the DTAP purity to exceed 96% by precise network steering. The proposed reaction network was further validated by density functional theory (DFT) calculations. The superiority of this paradigm was demonstrated through a systematic comparison with conventional and alternative advanced approaches. Beyond delivering a high-purity product, this work establishes a mechanistically guided process intensification paradigm, offering a transferable framework for organic peroxide synthesis. 2026-09-29T00:00:00Z Text Journal contribution 10.1021/acs.iecr.6c02915.s001 https://figshare.com/articles/journal_contribution/Elucidation_and_Control_of_the_Reaction_Network_for_Efficient_Synthesis_of_Di-tert-amyl_Peroxide_in_Microreactor/34027388 CC BY-NC 4.0