Structure and binding energy of anion-pi and cation-pi complexes: a comparison of MP2, RI-MP2, DFT, and DF-DFT methods.
Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The RI-MP2 method is considerably faster than the MP2 and the interaction energies and equilibrium distances are almost identical for both methods. A similar result is found when comparing DFT and density fitting DFT (DF-DFT) levels. Therefore RI-MP2 and DF-DFT methods are well suited for the study of ion-pi interactions.
Quiñonero
David
D
Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Baleares, Spain.
Garau
Carolina
C
Frontera
Antonio
A
Ballester
Pablo
P
Costa
Antoni
A
Deyà
Pere M
PM
D000838:Anions; D002412:Cations; D002627:Chemistry, Physical / Q000295:instrumentation* / Q000379:methods*; D005464:Fluorobenzenes / Q000737:chemistry; D006860:Hydrogen Bonding; D007477:Ions; D008956:Models, Chemical; D008958:Models, Molecular; D012044:Regression Analysis; D012984:Software
D000838:Anions; D002412:Cations; D005464:Fluorobenzenes; D007477:Ions; C519635:1,3,5-trifluorobenzene