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Crystal Structure Characterization, Independent Gradient Model Analysis, and Gas‐Phase‐Mediated Transformation of Nicosulfuron DMF Solvate and Hydrate
Author(s) -
Chen Liang,
Zhou Ling,
Zhang Xia,
Yang Yongfan,
Zhang Shihao,
Yang Wenchao,
Xie Chuang,
Hou Baohong,
Bao Ying,
Yin Qiuxiang
Publication year - 2019
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201800244
Subject(s) - hydrate , transformation (genetics) , characterization (materials science) , chemistry , clathrate hydrate , crystallography , phase (matter) , crystal (programming language) , gas phase , crystal structure , materials science , nanotechnology , organic chemistry , computer science , biochemistry , gene , programming language
Abstract This review presents a comprehensive crystallographic study of nicosulfuron solvates and their transformation. N,N ‐dimethylformamide solvate and hydrate are prepared and characterized by single‐crystal X‐ray diffraction. Although the crystal systems are different, their space conformations are quite similar. Independent gradient model simulation reveals that the nicosulfuron dimer structure is dominated by dispersion energy and the solvent molecules combine with the solute molecules by electrostatic energy. Dynamic vapor sorption is used for observation of the gas‐phase‐mediated transformation from the N,N ‐dimethylformamide solvate to the hydrate, which is found to be dominated by the diffusion of water molecules and desorption of N,N ‐dimethylformamide molecules.