稠杂环化合物ABEEM参数的拟合及简单应用

应用以密度泛函理论和电负性均衡原理为基础的原子-键电负性均衡方法中的σ-π模型（ABEEMσ-π）,通过大量的量子化学计算,利用最小二乘法,并结合我们自编的程序,拟合确定了稠杂环化合物的ABEEMσ-π各参数.进而,将这些参数应用到研究叶酸及维生素B2等稠杂环药物分子体系的电荷分布,结果显示由ABEEMσ-π模型获得的电荷分布与量子化学方法的计算结果有很好的一致性,线性相关系数均达到0.98以上.这说明我们拟合的参数是正确的,也进一步验证了ABEEMσ-π模型的合理性和可靠性.

The ABEEM charge distributions of the drug molecules containing fused heterocycle

By applying the atom-bond electronegativity equalization σ-πmodel （ ABEEMσ-π）, which is based on the density functional theory and electronegativity equalization principle, we performed a large number of quantum chemistry calculations to determine the ABEEMσ-π parameters of fused heterocyclic compounds, with the linear regression, the least-squares method and a separated program of our own. Then these parameters were employed to study the charge distributions of drug molecules, such as folie acid and vitamin Bz, which are of fused heterocycle compounds. The ABEEMσ-π charge distributions are well relevant to those of the DFT method, and the linear-correlation coefficients are beyond 0. 98. This shows the correctness of the parameters we determined, and validates further the rationality and reliability of the ABEEMσ-π model.