C_4O_4^(m-)(m=0,1,2,3,4)的从头算研究——1.平衡几何和相对稳定性

Ab Initio Study of C_4O_4^(m-)(m=0,1,2,3,4) 1. Equilibrium Geometry and Relative Stability

在RHF(基离子在UHF和ROHF)/6-31G,6-31G~*和6-31+G水平优化得到C_4O_4^(m-)(m=0,1,2,3,4)的平衡几何构型,发现从中性分子(C_4O_4)到负4价离子(C_4O_4^(4-))经历了一个由非芳香性到芳香性再到反芳香性的结构变化过程,它们的相对稳定性为C_4O_4^->C_4O_4^(2-)>C_4O_4>C_4O_4^(3-)>C_4O_4^(4-).

We have used an ab initio self - consistent field (SCF) molecular orbital approach to investigate the equilibrium geometry and relative stability of the C4O4m-( m = 0,1,2,3,4) . We find that the series of anions studied go through the change from non - aromatic structure to aromatic structure and then to anti - aromatic structure again with the relative stability order: C4O4- >C4O42- > C4O4 >C4O43->C4O44-.