镁钙离子与π体系相互作用的量子化学研究

Theoretical Study on Interact between Mg^(2+),Ca^(2+) and π-system

运用量子化学HF方法在6-311G**基组水平上对镁、钙离子与π芳香体系(苯、苯酚、对二硝基苯)相互作用所形成的配合物进行了优化计算,并在此基础上进行了振动分析.得到了配合物的稳定几何构型,电荷密度,能量,前线轨道等信息,从而得到了钙、镁离子-π配合物的一些化学性质,计算表明不仅过渡金属阳离子能与芳环体系发生相互作用,而且碱土金属二价阳离子也能与芳环体系发生相互作用,同时表明HF方法对于研究阳离子-π配合物的可靠性.

The two - valence cation - aromatic complexs such as Mg^2 ＋ - π, Ca^2 ＋ - π benzene, phenol, dinitrobenzene have been optimized using quanlity chemistry HF method at 6 - 311G^ ＊ ＊ level. Base on optimized configurations the vibration frequency of molecules also were calculated. The important information on geometries, charge transfer and binding energies were obtained base on calculation. The result indicate that not only transition metal cation but also alkaline- earth metals such as magnesium, calcium cation can interact with π aromatic compounds. And it is dependable that the HF method is employed to cation- π systems calculation.