Comparative conformational analysis of 2,2-dimethyl and 2,2,5-trimethyl-1,3-dioxanes and their 2-heteroanalogs with silicon and germanium atoms
- Authors: Bochkor S.A.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 2 (2016)
- Pages: 321-325
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213788
- DOI: https://doi.org/10.1134/S1070363216020201
- ID: 213788
Cite item
Abstract
Comparative conformational analysis of 2,2-dimethyl- and 2,2,5-trimethyl-1,3-dioxanes as well as their 2-heteroanalogs with silicon and germanium atoms has been performed by means of computer simulation using HF/pVDZ, hybrid DFT PBE/3ξ, and RI-MP2/λ2 methods. The potential energy surface for all the studied compounds has revealed the presence of the chair and 2,5-twist conformers. The latter form, in the case of substituted 1,3-dioxa-2-silacyclohexanes at the HF/pVDZ level, is a transition state rather than an intermediate minimum. The molecules of 2-sila- and 2-germa-1,3-dioxacyclohexanes exhibit an enhanced conformational flexibility as compared to the 1,3-dioxanes.
About the authors
S. A. Bochkor
Ufa State Petroleum Technological University
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
Author for correspondence.
Email: kuzmaggy@mail.ru
Russian Federation, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062; ul. K. Marksa 12, Ufa, Bashkortostan, 450008