Interplay between sigma Holes, Anion center dot center dot center dot H-C, and Cation-pi Interactions in Dibromo[2,2]paracyclophane Complexes KU Leuven
Theoretical calculations were performed to investigate the interplay between σ-hole, anion-HC and cation-π interactions in the complexes of dibromo[2,2]paracyclophane (DBr[2,2]PCP) with alkali (Li+, Na+, K+), alkaline earth metal cations (Be2+, Mg2+, and Ca2+), and halogen anions (F-, Cl-, and Br-) using the wave function (MP2) and density functional theory (M06-2X and B3LYP) methods with the 6-311++G(d,p) basis set. The study reveals that ...