文献类型：期刊文献

英文题名：Revealing the Structure-Interaction-Dissolubility Relationships through Computational Investigation Coupled with Solubility Measurement: Toward Solvent Design for Organosulfide Capture

作者：Liu, Chuanlei[1];Chen, Yuxiang[1];Jiang, Hao[1];Wu, Kongguo[1];Peng, Qilong[1];Chen, Yu[1];Fang, Diyi[1];Shen, Benxian[1,2];Wu, Di[3,4,5];Sun, Hui[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Int Joint Res Ctr Green Energy Chem Engn, Shanghai 200237, Peoples R China;[3]Washington State Univ, Alexandra Navrotsky Inst Expt Thermodynam, Pullman, WA 99163 USA;[4]Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Mat Sci & Engn, Pullman, WA 99163 USA;[5]Washington State Univ, Dept Chem, Pullman, WA 99163 USA

年份：2022

卷号：61

期号：20

起止页码：7183

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20221611973237);WOS:【SCI-EXPANDED(收录号:WOS:000805390500033)】；

基金：This work is financially supported by the National Natural Science Foundation of China (Grant 21878097 and 22178109) and the Natural Science Foundation of Shanghai (Grant 21ZR1417700) . D.W. acknowledges the institutional funds from the Gene and Linda Voiland School of Chemical Engineering and Bioengineering, and the Alexandra Navrotsky Institute for Experimental Thermodynamics at Washington State University.

语种：英文

外文关键词：Computation theory - Molecules - Quantum theory - Dissolution - Quantum chemistry - Solubility - Amines - Solvation - Mesh generation - Solvents

摘要：Understanding the complex relationships among molecular structures, weak solute-solvent interactions, and dissolving affinity is fundamentally important to successfully identify potential solvents from a large chemical space for diverse absorption capture and separation. In this study, a series of compounds including alkanolamines, amines with cyclic substituents, etheramines, polyamines, sulfonamides, and several commercial physical absorption solvents were selected and methyl mercaptan (MeSH) was used as a model organosulfide for both the quantum chemistry calculation and solubility measurement. The weak intermolecular interactions within different solvent-solute systems were examined by using reduced density gradient and quantum theory of atoms in molecules analyses. The relationship between the structural characteristics of the solvents and their interactions with MeSH was revealed, and the intermolecular interaction is correlated to the dissolubility of MeSH-insolvent. Rules for designing molecules were proposed and used to guide the generation of a potential solvent with enhanced dissolving affinity to MeSH, 1-(2-(diethylamino)ethoxy)butan-2-amine. It is indicated that the designed compound has stronger intermolecular interaction with MeSH as compared to the screened solvent candidate. The present study enables efficient molecular exploration and design of solvent candidates for absorption capture of diverse environmental unfriendly compounds as well as wide separation applications based on selective dissolving.