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Volume 104
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Relation between molecular assembly and nucleation kinetics during 4-bromopyrazole nucleation
Jixu Ni a, Xiaowei Cheng a *, Mengwen Qu a, Peizhou Li b, Shiyu Sun c, Baoshu Liu a, Hua Sun a *
a School of Chemical and Pharmaceutical Engineering, Hebei University of Science and Technology, Shijiazhuang, 050018, China
b Hainan Provincial Key Lab of Fine Chemistry, School of Chemistry and Chemical Engineering, Hainan University, Haikou, 570228, China
c National Engineering Research Center for Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China
10.1016/j.partic.2025.06.006
Volume 104, Received 18 March 2025, Revised 20 May 2025, Accepted 4 June 2025, Available online 17 June 2025, Version of Record 25 June 2025., Pages 17-27
September 2025
E-mail: chengxiaowei@tju.edu.cn; sunhua@hebust.edu.cn
Highlights

• The 4-Bromopyrazole self-assembly behavior is studied by experiment and molecular simulation.

• The 4-Bromopyrazole nucleation kinetics is studied based on solution chemistry and DFT calculation.

• A mechanism is proposed to unveil relation between molecular assembly and nucleation kinetics.


Abstract

Nucleation is a critical stage during the crystallization process, determining the attributes of the crystalline products. Due to the complicated and microscopic characteristics of the molecular assembly process, the nucleation mechanism has not yet been fully comprehended. In this study, the molecular self-assembly of 4-bromopyrazole (BMPZ) in various solvents and its relation with nucleation kinetics were investigated by the experiment and molecule simulation. Firstly, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, and mass spectroscopy were employed to explore and determine the existed forms of BMPZ molecules in solution. It was unveiled that the BMPZ molecules assembly behavior showed an individual feature. Afterward, the nucleation kinetics was determined by statistical probability distribution method, and the parameters associated with the nucleation process were derived from classical nucleation theory, further associating with the nucleation kinetics. Solution chemistry, molecule simulation, and nucleation kinetics exposed that BMPZ assembly forms could act as the growth unit of the nucleation, and nucleation kinetics was chiefly governed by the interface-transfer process.

Graphical abstract
Keywords
Crystal nucleation; Self-assembly; Nucleation kinetics
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