Theoretical and Experimental Vibrational Spectroscopy Study on Rotational Isomer of 4-Phenylbutylamine

Abstract

The possible four stable rotational isomers of 4-phenylbutylamine (4PBA) molecule were experimentally and theoretically studied by vibrational spectroscopy. The FT-IR (4000-400 cm(-1)) and Raman (3700-60 cm(-1)) spectra of 4PBA were recorded at room temperature in liquid phase. The complete vibrational wavenumbers and corresponding vibrational assignments of 4PBA molecule were discussed assisted with B3LYP/6-311++G(d,p) level of theory along with scaled quantum mechanics force field (SQM-IFF) method. Results from experimental and theoretical data the most stable form of 4PBA molecule was obtained.