Crystal Structure Characterization, Independent Gradient Model Analysis, and Gas‐Phase‐Mediated Transformation of Nicosulfuron DMF Solvate and Hydrate. Issue 6 (12th April 2019)

• Record Type: Journal Article
• Authors: Chen, Liang; Zhou, Ling; Zhang, Xia; Yang, Yongfan; Zhang, Shihao; Yang, Wenchao; Xie, Chuang; Hou, Baohong; Bao, Ying; Yin, Qiuxiang
• Is Part Of: Crystal research and technology. Volume 54:Issue 6(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-04-12
• Subjects: independent gradient model -- nicosulfuron -- single‐crystal -- solvate -- transformation mechanism; Crystallography -- Periodicals; 548
• DOI: 10.1002/crat.201800244
• Languages: English
• ISSNs: 0232-1300

Abstract

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. Abstract : The N, N ‐dimethylformamide (DMF) solvate and hydrate of nicosulfuron are prepared and characterized. Independent gradient model (IGM) simulation is used to describe the weak interactions between molecules in crystallography. Dynamic vapor sorption (DVS) is used for observation of the transformation from the DMF solvate to the hydrate. A solid–solid state phase transformation mechanism is proposed to explain the transformation.