Prediction and characterization of the BeXY (X, Y = H, F, Cl, OH)-C6H6 complexes: Multicomponent nonbonded interactions

Ten complexes between BeXY (X, Y = H, F, Cl, OH) and benzene have been optimized at the MP2/6-311 + G(3df, 2p) level. Our calculation indicates that there exist multicomponent nonbonded interactions. Analyses of the electron densities verify that the main stabilizing factor are Be···π interactions. NBO analysis reveals that the charge transfer was mainly from the σ and π electrons of benzene to the antibonding lone pairs orbital of Be. Energy decomposition analysis confirms that the orbital interaction is more contributed than the electrostatic interaction in most of the complexes.