Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin

⿢The weak hydrogen bond SO⿯H stabilizes the structure of allicin from the garlic (Allium sativum L.).⿢Car⿿Parrinello and path integrals molecular dynamics (CPMD/PIMD) of disulphide bond was performed.⿢In the course of the CPMD, even in PIMD simulations fast proton transfer (FPT) within the hydrogen bond was not observed.⿢The study of electronic structure of allicin that was performed in real space using topological analysis of electron localization function showed very similar nature of the SS and SO bonds.