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

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 conducted air without any special treatment or activation. fatty amide fully characterized IR, UV–Vis, 1D 2D NMR spectroscopy, mass spectrometry, elemental analysis. Moreover, molecular electrostatic potential studies, determination quantum descriptors, fundamental vibrational frequencies, intensity bands were computed density functional theory (DFT) using the B3LYP 6-311+G(d,p) basis set gas phase. Simulation infrared spectrum results these calculations led to good agreement observed spectral patterns.