Unequivocal structural assignments of three cardanol derivatives: An experimental and theoretical approach
| Autor: | Valdemar Lacerda, Wanderson Romão, Layla R. Barbosa, Adilson Beatriz, Álvaro Cunha Neto, Luiz H. K. Queiroz, Daiane Santana Souza, Eustáquio V.R. Castro, Dênis Pires de Lima |
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| Rok vydání: | 2019 |
| Předmět: |
Cardanol
010405 organic chemistry Vacuum distillation Chemistry Chemical shift Organic Chemistry Carbon-13 NMR 010402 general chemistry 01 natural sciences Chemical synthesis 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Computational chemistry Two-dimensional nuclear magnetic resonance spectroscopy Spectroscopy Heteronuclear single quantum coherence spectroscopy Basis set |
| Zdroj: | Journal of Molecular Structure. 1175:357-366 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2018.07.112 |
| Popis: | Cardanol was obtained by vacuum distillation of ‘‘cashew nut shell liquid’’ (CNSL). Cardanol is a by-product of cashew production and a building block for chemical synthesis; cardanol and its derivatives can be used for different types of applications. Three of these compounds are the subject of the present NMR study and theoretical comparison. 1H and 13C NMR signals were assigned using 1D and 2D NMR experiments. The DFT/B3LYP method using the cc-pVTZ basis set was employed for the calculations of the 1H and 13C NMR chemical shifts (δ). The obtained data were used as an auxiliary tool for unequivocal assignment of all 1H and 1³C NMR signals. For these compounds, the adopted theoretical model was sufficient to obtain a good description of the chemical shifts. |
| Databáze: | OpenAIRE |
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