脂肪醇盐离子质子亲和能与量子化学参数的关系

A relationship between quantum chemical parameters and proton affinities of alkoxide ion

采用半经验量子化学方法(MNDO,AM1和PM3)、从头算(采用STO-3G,3-21G,6-31G,6-31G ,6-31G ,6-311G,6-311G 和6-311G 基组)HF方法计算羟基和6种脂肪醇盐离子以获得电子结构数据.通过相关分析发现脂肪醇盐离子中的氧原子净电荷,HOMO能级与质子亲和能之间具有良好的线性相关性.

In this paper,It reported OH- and six alkoxide ion had been calculated by semiempirical MO methods (MNDO,AM1 and PM3),ab initio HF(Including STO-3G,3-21G,6-31G,6-31G*,6-31G**,6-311G,6-311G*,6-311G**basis set )to obtain the electron density of atom O and the HOMO energies of OH- and six alkoxides ion.The results showed that a very good linear relationship exists between the proton affinities PA and the electron density of atom O,the HOMO energies of OH- and six alkoxides ion.