한국군사과학기술학회지 (Journal of the Korea Institute of Military Science and Technology)

  • 제11권3호
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  • Pages.154-160
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  • 2008
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  • 1598-9127(pISSN)
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  • 2636-0640(eISSN)
한국군사과학기술학회 (The Korea Institute of Military Science and Technology)
권호 표지

용매 극성도의 이론적 예측 연구

An ab Initio Predictive Study on Solvent Polarity

  • 발행 : 2008.06.30
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초록

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.

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참고문헌

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