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Tetrel Bonds between Phenyltrifluorosilane and Dimethyl Sulfoxide: Influence of Basis Sets, Substitution and Competition
Ab initio calculations have been performed for the complexes of DMSO and phenyltrifluorosilane (PTS) and its derivatives with a substituent of NH(3), OCH(3), CH(3), OH, F, CHO, CN, NO(2), and SO(3)H. It is necessary to use sufficiently flexible basis sets, such as aug’-cc-pVTZ, to get reliable resul...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8658981/ https://www.ncbi.nlm.nih.gov/pubmed/34885810 http://dx.doi.org/10.3390/molecules26237231 |