Enviar artigo por via de e-mail Conformational analysis of 5-bromo-5-nitro-1,3-dioxane
- Autores: Kuramshina A.1, Kuznetsov V.1,2
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Afiliações:
- Ufa State Petroleum Technological University
- Ufa State Aviation Technical University
- Edição: Volume 86, Nº 1 (2016)
- Páginas: 46-50
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213412
- DOI: https://doi.org/10.1134/S1070363216010096
- ID: 213412
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Resumo
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.
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Sobre autores
A. Kuramshina
Ufa State Petroleum Technological University
Autor responsável pela correspondência
Email: kuzmaggy@mail.ru
Rússia, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062
V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Email: kuzmaggy@mail.ru
Rússia, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062; ul. K. Marksa 12, Ufa, Bashkortostan, 450008
