平面型1-氯蒽醌二聚体中分子间弱相互作用的理论研究

运用密度泛函B3LYP方法,在6-311G(d,p)基组水平上对平面型1-氯蒽醌二聚体进行构型优化,得到了6种稳定构型.在MP2/6-311+G(d,p)水平上计算了这6种构型分子的能量,并进行了基组重叠误差(BSSE)校正.通过分子静电势讨论了该类分子间弱相互作用的本质,用"分子中原子(AIM)"理论对分子间化学键的性质进行了电子密度拓扑分析.结果表明:二聚1-氯蒽醌的平行构型比T型构型稳定,1-氯蒽醌二聚体中分子间的相互作用都是具有静电性质的弱相互作用,电子受体的静电势变化总值可作为分子间化学键强弱的指标.

Theoretical studies on the intermolecular weak interactions in planar 1-chlorine anthraquinone dimers

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.