Vibrational Spectroscopic Investigation and Conformational Analysis of 1-Pentylamine: a Comparative Density Functional Study

Abstract

The possible stable conformers of 1-pentylamine (1-pa) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy in the region of 4000-400 cm(-1). The optimized geometric structures concerning the minimum on the potential energy surface were investigated by Becke-3-Lee-Yang-Parr (B3LYP) density functional method together with 6-31G(d) basis set. Based on the energy calculations, 10 possible rotamers of 1-pa (TT, TG, GT, GT(1), GG(1), GG(2), GG(3), GG(4), GG(5) and GG(6); T and G denote trans and gauge, respectively) were proposed. Optimized energies of the possible conformers were obtained in the gas phase and within the chloroform, carbon tetrachloride, methanol and water solvent environments all of which have different polarities. Comparison between the experimental and theoretical results based on the correlation graphics and mean absolute error calculations presented in this study indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and TT isomer is the most stable form of 1-pa molecule.