title: MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.
abstract: Several complexes of fluorine-substituted phthallic acid anhydrides with chloride anion have been optimized at the RI-MP2(full)/6-31++G** level of theory. The presence of fluorine atoms attached to the aromatic ring increases the acidity of the aromatic hydrogen atoms. The dual sigma/pi-binding affinity of title compounds have been studied by means of ab initio and molecular interaction potential with polarization (MIPp) calculations and Bader's theory of "atoms-in-molecules".
authors.affiliation: Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.
authors.forename: Carolina
authors.initials: C
authors.lastname: Estarellas
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.forename: Pablo
authors.initials: P
authors.lastname: Ballester
authors.forename: Jeroni
authors.initials: J
authors.lastname: Morey
authors.forename: Antonio
authors.initials: A
authors.lastname: Costa
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà
mesh_terms: D000838:Anions / Q000737:chemistry; D001665:Binding Sites; D006845:Hydrocarbons, Fluorinated / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D010796:Phthalic Anhydrides / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D000838:Anions; D006845:Hydrocarbons, Fluorinated; D010796:Phthalic Anhydrides