Raman spectra of <i>n</i>-pentane, <i>n</i>-hexane, and <i>n</i>-octadecane: experimental and density functional theory (DFT) study

Abstract

We carried out a density functional theory (DFT) modeling of the stable conformations of n-pentane (C5H12), n-hexane (C6H14), and n-octadecane (C18H38) as well as their Raman spectra. The functional/basis combination OLYP/4z provides the best agreement between the calculated and experimental characteristics (the angles and bond lengths, Raman shifts, depolarization ratios, and relative Raman intensities) among the twelve approximations considered here.