Conformational Landscape of the Hydrogen-Bonded 1-Phenyl-2,2,2-Trilfuoroethanol···1,4-Dioxane Complex: Dispersion Interactions and Conformational Conversion
| Autor: | Qian Yang, Colton D. Carlson, Wolfgang Jäger, Yunjie Xu |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | The Journal of Physical Chemistry A. 126:2942-2949 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.2c01667 |
| Popis: | A rotational spectrum of the hydrogen-bonded complex between 1-phenyl-2,2,2-trilfuoroethanol (PhTFE), a chiral fluoroalcohol, and 1,4-dioxane, a common solvent for organic reactions, was measured using a chirped pulse Fourier transform microwave spectrometer. Initial theoretical conformational searches were carried out using CREST, a recently developed conformational searching tool. Subsequent geometry optimization and harmonic frequency calculations at the B3LYP-D3(BJ)/def2-TZVP level of theory yielded nearly 30 binary conformers of which 13 are within an energy window of ∼5 kJ mol |
| Databáze: | OpenAIRE |
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