Email this article Conformational analysis of 5-bromo-5-nitro-1,3-dioxane
- Authors: Kuramshina A.E.1, Kuznetsov V.V.1,2
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Affiliations:
- Ufa State Petroleum Technological University
- Ufa State Aviation Technical University
- Issue: Vol 86, No 1 (2016)
- Pages: 46-50
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213412
- DOI: https://doi.org/10.1134/S1070363216010096
- ID: 213412
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Abstract
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.
About the authors
A. E. Kuramshina
Ufa State Petroleum Technological University
Author for correspondence.
Email: kuzmaggy@mail.ru
Russian Federation, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062
V. V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Email: kuzmaggy@mail.ru
Russian Federation, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062; ul. K. Marksa 12, Ufa, Bashkortostan, 450008
