title: Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y- Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br).
abstract: A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug'-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y- (Y = Cl and Br) have been analyzed. Geometric, energetic and electronic aspects of the complexes have been taken into account. All the parameters analyzed provide a clear indication of favorable cooperativity in both interactions observed, beryllium bond and aromatic ring:anion interaction.
authors.affiliation: Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, Spain.
authors.forename: Marta
authors.initials: M
authors.lastname: Marín-Luna
authors.affiliation: Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, Spain. ibon@iqm.csic.es.
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.affiliation: Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006-Madrid, Spain.
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, Spain.
authors.forename: Otilia
authors.initials: O
authors.lastname: Mó
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E-28049 Madrid, Spain. manuel.yanez@uam.es.
authors.forename: Manuel
authors.initials: M
authors.lastname: Yáñez
mesh_terms: D000838:Anions; D001608:Beryllium / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D004583:Electrons; D006219:Halogens / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000838:Anions; D056831:Coordination Complexes; D006219:Halogens; D001608:Beryllium
keywords: ab initio calculations; anion-π interactions; beryllium-π interactions; cooperativity