Conformational analysis of 5-bromo-5-nitro-1,3-dioxane
- 作者: Kuramshina A.1, Kuznetsov V.1,2
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隶属关系:
- Ufa State Petroleum Technological University
- Ufa State Aviation Technical University
- 期: 卷 86, 编号 1 (2016)
- 页面: 46-50
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213412
- DOI: https://doi.org/10.1134/S1070363216010096
- ID: 213412
如何引用文章
详细
Conformational analysis of 5-bromo-5-nitro-1,3-dioxane has been performed by computer simulation in terms of HF/pVDZ, hybrid DFT PBE/3ξ, and RI-MP2/λ2 quantum chemical methods. The global minimum on the potential energy surface corresponds to the chair conformer with axial nitro group, and the other two minima have been identified as chair conformer with equatorial nitro group and 2,5-twist. All transition states on the route of conformational transformations of the title molecule have been revealed.
作者简介
A. Kuramshina
Ufa State Petroleum Technological University
编辑信件的主要联系方式.
Email: kuzmaggy@mail.ru
俄罗斯联邦, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062
V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Email: kuzmaggy@mail.ru
俄罗斯联邦, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062; ul. K. Marksa 12, Ufa, Bashkortostan, 450008