平面型1-氯蒽醌二聚体中分子间弱相互作用的理论研究
摘要
The geometries of planar 1-chlorine anthraquinone dimers were optimized at B3LYP/6-311G(d,p) and six stable dimers were gotten. The interaction energies and corrected BSSE were calculated at MP2/6-311+G(d,p). The nature of intermolecular bonds in 1-chlorine anthraquinone dimers were discussed based on the molecular electrostatic potential. The electron density topological analysis of intermolecular bonds were investigated by “Atoms in Molecules” theory. The calculated results indicates that the intermolecular bonds in 1-chlorine anthraquinone dimers are all weak interactions with electrostatic properties; The interactions in parallel configurations are stronger than those in T-shape configurations; The electrostatic changes of electron-acceptors could be used as a measure of the strength of intermolecular bonds.