DFT study of the 1-aryl-1-fluoro-5-methylquasisilatrane stereoisomers. NBO and QTAIM analysis
| Autor: | Elena N. Timofeeva, Tamara N. Aksamentova, Yuliya I. Bolgova, E. A. Grebneva, Nina N. Chipanina, Olga M. Trofimova |
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| Rok vydání: | 2016 |
| Předmět: |
010405 organic chemistry
Chemistry Substituent 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Bond length chemistry.chemical_compound Crystallography Computational chemistry Intramolecular force Electronic effect Physical and Theoretical Chemistry Bond energy Lone pair Conformational isomerism Natural bond orbital |
| Zdroj: | Computational and Theoretical Chemistry. 1091:78-84 |
| ISSN: | 2210-271X |
| Popis: | DFT quantum chemical calculations were carried out for conformational isomers of 1-aryl-1-fluoro-5-methylquasisilatranes Ar(F)Si(OCH2CH2)2NMe (Ar = Ph (1), 4-MeC6H4 (2), 4-MeOC6H4 (3), 4-ClC6H4 (4), 3-BrC6H4 (5), 3-NO2C6H4 (6)) with a fluorine atom in the axial (isomers a) or equatorial (isomers b) position relative to nitrogen atom of the N → Si intramolecular coordination bond. The electronic effect of the axial aromatic substituent results in strengthening of this bond to a greater extent compared to its equatorial position. Relations between the N → Si bond lengths and the energies of nitrogen lone pair with σ∗Si X(ax) orbital interaction (NBO) as well as the N → Si bond energies (QTAIM) are observed in compounds 1–6. |
| Databáze: | OpenAIRE |
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