Theoretical study of the HXYH dimers (X, Y = O, S, Se). Hydrogen bonding and chalcogen-chalcogen interactions

摘要: A theoretical study of the HXYH (X, Y = O, S and Se) monomers dimers has been carried out by means MP2 computational methods. For monomers, isomerization (H2X=Y//HXYH) rotational transition state barriers have calculated. Additionally, molecular electrostatic potential isolated also analysed. Due to chiral nature these compounds, homo heterochiral explored. The number minima found for range between 13 22. electron density complexes characterized with Atoms in Molecules (AIM) methodology finding a large variety interactions. DFT-SAPT method used analyse components interaction energies. Concerning chalcogen–chalcogen interactions, although most stable are formed through hydrogen bonds (especially if OH groups present molecules) as size atoms involved increase, contacts become more impor...