Journal
MOLBANK
Volume 2021, Issue 2, Pages -Publisher
MDPI
DOI: 10.3390/M1215
Keywords
solventless direct amidation; nonactivated carboxylic acid; benzylamine derivative; fatty acid amide; DFT quantum-chemical studies
Categories
Funding
- MDPI
Ask authors/readers for more resources
In this study, a practical method for the preparation of N-(3,5-bis(trifluoromethyl)benzyl)stearamide was developed using a solventless, metal- and catalyst-free direct amidation reaction. The product was fully characterized using various analytical techniques.
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 degrees 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available