MP2 study of cation-(pi)n-pi interactions (n = 1-4)
A. Frontera, D. Quiñonero, C. Garau, A. Costa, P. Ballester, P. M. Deyà
J. Phys. Chem. A 2006, 110, 9307-9309
Abstract: Ab initio calculations at the MP2(full)/6-31++G**, RI-MP2(full)/6-31++G**, and RI-MP2(full)/6-311++G(2d,2p) levels of theory demonstrate important synergic effects between two noncovalent interactions that involve aromatic rings, that is, cation-pi and pi-pi interactions. The presence of a cation interacting with the cloud of an aromatic ring favors the face-to-face stacking interaction with additional aromatic rings. This effect is extended in the space up to five stacked aromatic rings.