Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide
| Autor: | Hugo Rojas, Juan-Carlos Castillo, Diana Becerra, Angélica Salinas-Torres, José J. Martínez |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Trifluoromethyl
DFT quantum-chemical studies solventless direct amidation 010405 organic chemistry Organic Chemistry 010402 general chemistry Mass spectrometry 01 natural sciences Biochemistry nonactivated carboxylic acid 0104 chemical sciences chemistry.chemical_compound Benzylamine chemistry benzylamine derivative Yield (chemistry) Physical chemistry fatty acid amide Density functional theory Stearic acid Physical and Theoretical Chemistry Spectroscopy Two-dimensional nuclear magnetic resonance spectroscopy Inorganic chemistry QD146-197 |
| Zdroj: | Molbank, Vol 2021, Iss M1215, p M1215 (2021) |
| ISSN: | 1422-8599 |
| Popis: | The novel N-(3,5-bis(trifluoromethyl)benzyl)stearamide 3 was prepared in moderate yield by a solventless direct amidation reaction of stearic acid 1 with 3,5-bis(trifluoromethyl)benzylamine 2 at 140 °C for 24 h under metal- and catalyst-free conditions. This practical method was conducted in air without any special treatment or activation. The fatty acid amide 3 was fully characterized by IR, UV–Vis, 1D and 2D NMR spectroscopy, mass spectrometry, and elemental analysis. Moreover, molecular electrostatic potential studies, determination of quantum descriptors, fundamental vibrational frequencies, and intensity of vibrational bands were computed by density functional theory (DFT) using the B3LYP method with 6-311+G(d,p) basis set in gas phase. Simulation of the infrared spectrum using the results of these calculations led to good agreement with the observed spectral patterns. |
| Databáze: | OpenAIRE |
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