title: Intermolecular weak interactions in HTeXH dimers (X=O, S, Se, Te): hydrogen bonds, chalcogen-chalcogen contacts and chiral discrimination.
abstract: A theoretical study of the HTeXH (X=O, S, Se and Te) monomers and homodimers was carried out by means of second-order Møller-Plesset perturbation theory (MP2) computational methods. In the case of monomers, the isomerization energy from HTeXH to H(2) Te=X and H(2) X=Te (X=O, S, Se, and Te) and the rotational transition-state barriers were obtained. Due to the chiral nature of these compounds, homo and heterochiral dimers were found. The electron density of the complexes was characterized with the atoms-in-molecules (AIM) methodology, finding a large variety of interactions. The charge transfer within the dimers was analyzed by means of natural bond orbitals (NBO). The density functional theory-symmetry adapted perturbation theory (DFT-SAPT) method was used to compute the components of the interaction energies. Hydrogen bonds and chalcogen-chalcogen interactions were characterized and their influence analyzed concerning the stability and chiral discrimination of the dimers.
authors.affiliation: Instituto de Química Médica, CSIC, Madrid, Spain. goar@iqm.csic.es
authors.forename: Goar
authors.initials: G
authors.lastname: Sánchez-Sanz
authors.forename: Cristina
authors.initials: C
authors.lastname: Trujillo
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D018011:Chalcogens / Q000737:chemistry*; D019281:Dimerization; D006860:Hydrogen Bonding; D008962:Models, Theoretical; D010100:Oxygen / Q000737:chemistry; D012643:Selenium / Q000737:chemistry; D055672:Static Electricity; D013237:Stereoisomerism; D013455:Sulfur / Q000737:chemistry; D013691:Tellurium / Q000737:chemistry
chemical_list: D018011:Chalcogens; D013455:Sulfur; D012643:Selenium; D013691:Tellurium; D010100:Oxygen