How hexafluoroisopropanol solvent promotes Diels-Alder cycloadditions: ab initio metadynamics simulations

被引：7
作者：
Zhao, Xia [1 ]
Hu, Xinmin [1 ]
Lv, Xiangying [1 ]
Wu, Yan-Bo [2 ,3 ]
Bu, Yuxiang [1 ]
Lu, Gang [1 ]
机构：
[1] Shandong Univ, Sch Chem & Chem Engn, Key Lab Colloid & Interface Chem, Minist Educ, Jinan 250100, Shandong, Peoples R China
[2] Shanxi Univ, Inst Mol Sci, Key Lab Mat Energy Convers & Storage Shanxi Prov, Minist Educ, Taiyuan 030006, Shanxi, Peoples R China
[3] Shanxi Univ, Inst Mol Sci, Key Lab Chem Biol & Mol Engn, Minist Educ, Taiyuan 030006, Shanxi, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 21期
基金：
中国国家自然科学基金;
关键词：
MOLECULAR-DYNAMICS; FLUORINATED ALCOHOLS; H-BOND; ENERGY; ACCELERATION; LEWIS;
D O I：
10.1039/d3cp01021j
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The solvent effects in Diels-Alder cycloadditions were studied by using ab initio molecular dynamics simulations with explicit molecular treatments for both substrates and solvents. Energy decomposition analysis was used to investigate the role of H-bonding networks of hexafluoroisopropanol solvent in promoting both reactivity and regioselectivity.
引用
收藏
页码：14695 / 14699
页数：5
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