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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 4
BKCSDE 34(4)
April 20, 2013 

 
Title
Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods
Author
Chan Kyung Kim*, Soo Gyeong Cho, Chang Kon Kim, Mi-Ri Kim, Hai Whang Lee
Keywords
Organic molecules, MSEP method, Semi-empirical methods, Prediction of physicochemical properties, Root-mean-square deviation
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.
Page
1043 - 1046
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