当前位置:
X-MOL 学术
›
J. Org. Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Quantifying Solvophobic Effects in Organic Solvents Using a Hydrocarbon Molecular Balance
The Journal of Organic Chemistry ( IF 3.3 ) Pub Date : 2021-11-11 , DOI: 10.1021/acs.joc.1c01813
Finn M Wilming 1, 2 , Jonathan Becker 3 , Peter R Schreiner 1, 2
The Journal of Organic Chemistry ( IF 3.3 ) Pub Date : 2021-11-11 , DOI: 10.1021/acs.joc.1c01813
Finn M Wilming 1, 2 , Jonathan Becker 3 , Peter R Schreiner 1, 2
Affiliation
![]() |
We evaluate the use of the cohesive energy density (ced) as a quantitative descriptor for solvophobic effects in organic solvents by measuring ΔGZ/E of the rigid Z- and E-2,2′-diethynyl-9,9′-bifluorenylidene. In line with previously employed balances, solvent-dependent changes in ΔGZ/E are predominantly induced by solvophobic effects, leading to a strong correlation with the solvent’s ced. We re-emphasize the role of ceds as quantitative descriptors of solvophobic effects of organic solvents. Our experimental findings are well supported by B3LYP-D3/def2TZVP computations.
中文翻译:
使用烃分子平衡量化有机溶剂中的疏溶剂效应
我们通过测量刚性Z - 和E -2,2'-diethynyl-9,9'-bifluorenylidene 的Δ G Z / E来评估使用内聚能密度 (ced) 作为有机溶剂中疏溶剂效应的定量描述符. 与之前使用的平衡一致,Δ G Z / E的溶剂依赖性变化主要由疏溶剂效应引起,导致与溶剂的 ced 密切相关。我们再次强调 ceds 作为有机溶剂疏溶剂效应定量描述的作用。B3LYP-D3/def2TZVP 计算很好地支持了我们的实验结果。
更新日期:2021-11-11
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
使用烃分子平衡量化有机溶剂中的疏溶剂效应
我们通过测量刚性Z - 和E -2,2'-diethynyl-9,9'-bifluorenylidene 的Δ G Z / E来评估使用内聚能密度 (ced) 作为有机溶剂中疏溶剂效应的定量描述符. 与之前使用的平衡一致,Δ G Z / E的溶剂依赖性变化主要由疏溶剂效应引起,导致与溶剂的 ced 密切相关。我们再次强调 ceds 作为有机溶剂疏溶剂效应定量描述的作用。B3LYP-D3/def2TZVP 计算很好地支持了我们的实验结果。