苯甲酰膦酸二甲酯及其衍生物的密度泛函研究

DFT study on dimethyl benzoylphosphonate and its derivatives

采用密度泛函方法,在6-311G(d,p)基组下,对苯甲酰膦酸二甲酯及其衍生物进行研究.优化了化合物的几何构型,研究了在几何结构、电子结构、偶极距、前线轨道等方面性质.结果表明,这些化合物都倾向于CO和PO处于trans-空间构型,苯环和羰基形成大的共轭体系且共平面.中性化合物和离子化合物由于结构上的差异性,导致了在性质上有较大的区别.离子化合物相对来说,电荷更集中,偶极距更大.这些结果为以苯甲酰膦酸二甲酯及其衍生物的合成及相关研究提供了理论参考.

A DFF study using B3LYP/6-311 G（ d, p ） was conducted on dimethyl benzoylphosphonate and its derivatives, including geometry conformation, electronic structures, dipole moment, and frontier orbitals. The results showed that those compounds preferred a trans-conformation of C== O, and P == O, and a conjugation system was formed between the benzene ring and C == O. Compared to the neutral compounds, the ionic species exhibit a noticeable difference in terms of the atomic charges high negative charge of oxygen atoms and dipole moments. The high dipole moments of ionic species are due to the high negative charge of oxygen atoms.