The Role of Hydrogen Bond in the Mechanism of Autocatalytic Reaction between Acetic Anhydride and tert-Butyl Hydroperoxide
- 作者: Varfolomeeva V.1
-
隶属关系:
- Korolev Samara National Research University
- 期: 卷 88, 编号 5 (2018)
- 页面: 855-861
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222169
- DOI: https://doi.org/10.1134/S107036321805002X
- ID: 222169
如何引用文章
详细
The role of hydrogen bonding in the autocatalytic reaction of acetic anhydride with tert-butyl hydroperoxide in CC14 has been elucidated. The stage-by-stage mechanisms of formation of hydrogen-bonded complexes. Structure and energy parameters of stable conformers of the compounds and energy of the major and transition states have been determined by means of B3LYP/aug-cc-pVDZ and B3LYP/aug-cc-pVTZ methods. The contribution of the O···HO hydrogen bonds in the stabilization of the complexes has been determined using the noncovalent interactions index. 1-Hydroxy-1-alkylperoxy compound is the most stable intermediate.
作者简介
V. Varfolomeeva
Korolev Samara National Research University
编辑信件的主要联系方式.
Email: varf2@ssau.ru
俄罗斯联邦, Moskovskoe sh. 34, Samara, 443086
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