MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.
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".
Estarellas
Carolina
C
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.
Quiñonero
David
D
Frontera
Antonio
A
Ballester
Pablo
P
Morey
Jeroni
J
Costa
Antonio
A
Deyà
Pere M
PM
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
D000838:Anions; D006845:Hydrocarbons, Fluorinated; D010796:Phthalic Anhydrides