Effect of the silicon atom on the electron density distribution in the organosilicon 1,2-hydroxyamines molecules
- 作者: Khamitov E.1, Konkina I.1, Tsyrlina E.1, Lobov A.1, Ivanov S.1
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隶属关系:
- Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences
- 期: 卷 93, 编号 11 (2023)
- 页面: 1699-1710
- 栏目: Articles
- URL: https://journals.rcsi.science/0044-460X/article/view/247210
- DOI: https://doi.org/10.31857/S0044460X23110070
- EDN: https://elibrary.ru/PDPMOW
- ID: 247210
如何引用文章
详细
In the framework of the theory of MO LCAO by the TPSS / cc-pVTZ, Hirshfield and NBO analysis methods in the molecules of 4-(dimethylamino)-1,1-diethylsilacyclopentan-3-ol and 2-(dimethylamino)- 5-trimethylsilylcyclohexan-1-ol the nature of the influence of the silicon atom on remotely located nitrogen and oxygen atoms has been studied. More pronounced in 4-(dimethylamino)-1,1-diethylsilacyclopentan-3-ol molecule, this effect is determined by the geometric parameters (endocyclic arrangement of the silicon atom), which favor the formation of MOs with a large Si contribution. According to NBO analysis, the interaction between the orbitals of the Si-C5 bonds and the orbitals of the C3-N and C1-O bonds in the silacyclopentane fragment of the 4-(dimethylamino)-1,1-diethylsilacyclopentan-3-ol molecule, has a donor-acceptor character. The calculated data are in qualitative agreement with the results of 1H and 29Si NMR spectroscopy.
作者简介
E. Khamitov
Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences
I. Konkina
Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences
Email: irkonk@anrb.ru
E. Tsyrlina
Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences
A. Lobov
Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences
S. Ivanov
Ufa Institute of Chemistry, Ufa Federal Research Center of the Russian Academy of Sciences
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