title: Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex.
abstract: In this manuscript we report high-level ab initio (RI-MP2(full)/6-31++G**) and DFT (B3LYP/ 6-31++G** and MPWB1K/6-31++G**) calculations on complexes between the bis(arene)chromium complex (eta6-C6H6)(eta6C6F6)Cr(0) (1) and cations/anions. This interesting molecule 1, which is synthetically available, exhibits a dual binding mode to anions and cations, with interaction energies similar to those previously reported for benzene with cations and hexafluorobenzene with anions. In addition, the simultaneous interaction with cations and anions is also studied.
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Carolina
authors.initials: C
authors.lastname: Garau
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà
mesh_terms: D000465:Algorithms; D000838:Anions / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry; D001665:Binding Sites; D002412:Cations / Q000737:chemistry*; D002857:Chromium / Q000737:chemistry*; D005466:Fluorocarbons / Q000737:chemistry; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*
chemical_list: D000838:Anions; D002412:Cations; D005466:Fluorocarbons; D009942:Organometallic Compounds; D002857:Chromium; C003005:hexafluorobenzene; D001554:Benzene