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

页码：14695 / 14699

页数：5

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