| An ab Initio Predictive Study on Solvent Polarity |
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Min-Kyu Park, Soo-Gyeong Cho |
| 용매 극성도의 이론적 예측 연구 |
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박민규, 조수경 |
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국방과학연구소 |
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| Abstract |
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We investigated molecular polarity by using theoretical means and comparing empirical solvent polarity. Our approach employed electrostatic potentials at the molecular surface calculated by density functional methods. A number of molecular descriptors related to molecular polarities were computed from molecular surface electrostatic potentials. Among computed molecular descriptors, the most positive electrostatic potential provided the best correlation with the empirical solvent polarities. A regression equation was developed in order to predict molecular polarities of molecules whose experimental solvent polarities were unknown. The new regression equations were utilized in estimating solvent polarities of cubane derivatives which are considered important precusors of high-energy density meterials. |
| Key Words:
Molecular Polarity, Electrostatic Potential, Density Functional Theory, Molecular Descriptor |
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