Nonlinear optical properties of mirror-image configurations of chiral limonene molecule

Limonene (C10H16) is the most common six-membered ring monoterpene that is daily consumed through the digestive system of humans and most living substances. The chiro-optical properties of chiral molecules are optimally investigated by employing the nonlinear optical method known as vibrational circular dichroism (VCD). In this paper, the spectra of differential infrared (IR) absorption between left-and right circularly polarized light of limonene's R and S mirror-image configurations are presented for the vibrational energy levels. Furthermore, high resolution and well-resolved temperature-dependent infrared absorption spectra of limonene's individual enantiomers are also reported and thoroughly discussed. Lastly, a comparison will be drawn between the density functional theory calculations of the IR and VCD (correlation function type B3LYP with basis set aug-cc-pVDZ) for limonene's most possible individual conformers (Eq (T), Eq (C) and Ax (T)) against corresponding experimental results.