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Communication

Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide

Grupo de Catálisis de la UPTC, Escuela de Ciencias Química, Facultad de Ciencias, Universidad Pedagógica y Tecnológica de Colombia, Avenida Central del Norte 39-115, Tunja 150003, Colombia
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Academic Editor: Ian R. Baxendale
Molbank 2021, 2021(2), M1215; https://doi.org/10.3390/M1215
Received: 18 May 2021 / Revised: 23 May 2021 / Accepted: 24 May 2021 / Published: 25 May 2021
(This article belongs to the Section Organic Synthesis)
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. View Full-Text
Keywords: solventless direct amidation; nonactivated carboxylic acid; benzylamine derivative; fatty acid amide; DFT quantum-chemical studies solventless direct amidation; nonactivated carboxylic acid; benzylamine derivative; fatty acid amide; DFT quantum-chemical studies
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MDPI and ACS Style

Salinas-Torres, A.; Rojas, H.; Martínez, J.J.; Becerra, D.; Castillo, J.-C. Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide. Molbank 2021, 2021, M1215. https://doi.org/10.3390/M1215

AMA Style

Salinas-Torres A, Rojas H, Martínez JJ, Becerra D, Castillo J-C. Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide. Molbank. 2021; 2021(2):M1215. https://doi.org/10.3390/M1215

Chicago/Turabian Style

Salinas-Torres, Angélica; Rojas, Hugo; Martínez, José J.; Becerra, Diana; Castillo, Juan-Carlos. 2021. "Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide" Molbank 2021, no. 2: M1215. https://doi.org/10.3390/M1215

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