Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods

Bulletin of the Korean chemical society

Hai Whang Lee¹  Mi-Ri Kim¹  Soo Gyeong Cho¹  Chang Kon Kim¹  Chan Kyung Kim¹ 

关键词: Organic molecules;    MSEP method;    Semi-empirical methods;    Prediction of physicochemical properties;    Root-mean-square deviation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties.

【 授权许可】

Unknown