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http://dx.doi.org/10.5012/bkcs.2013.34.4.1043

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

Kim, Chan Kyung (Department of Chemistry, Inha University)
Cho, Soo Gyeong (Agency for Defense Development)
Kim, Chang Kon (Department of Chemistry, Inha University)
Kim, Mi-Ri (Department of Chemistry, Inha University)
Lee, Hai Whang (Department of Chemistry, Inha University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.4, 2013 , pp. 1043-1046 More about this Journal
Abstract
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.
Keywords
Organic molecules; MSEP method; Semi-empirical methods; Prediction of physicochemical properties; Root-mean-square deviation;
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