Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Theoretical Studies of Hydrogen Bonded Dimers AM1 Study of Hydrogen-Bonding Energies of MeOH-solvent Binary Systems

水素結合 이합체에 關한 理論的인 硏究, 메탄올-溶妹 이성분계에 대한 水素結合 에너지의 AM1 的 硏究

  • 김시준 (漢陽大學校 自然科學大學 化學科) ;
  • 박명옥 (漢陽大學校 自然科學大學 化學科)
  • Published : 1988.06.20
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Abstract

The solvent effects of MeOH-solvent dimers were studied via AM1 Hamiltonian and supermolecule methods. Methanol, ethanol, acetone, dimethylsulfoxide, N,N-dimethylformamide, tetrahydrofuran, dioxane, and acetonitrile were considered as solvent molecules. Optimized geometries, electron densities, molecular energies, and hydrogen-bonding energies of monomers and dimers were calculated. We found that the stabilization energies contributed to the hydrogen-bonding were decreased in the order of dimethylsulfoxide > ethanol > N,N-dimethylformamide > acetone > methanol > tatrahydrofuran > dioxane > acetonitrile, and this order was explained by using the change of electron density and energy partition functions.

Methanol, ethanol, acetone, dimethylsulfoxide, N,N-dimethylformamide, tetrahydrofuran, dioxane, 및 acetonitrile의 8가지 분자에 대한 용매효과를 고찰할 목적으로 메탄올을 양성자로 하고, 8가지 분자를 양성자 받게로 하여, 이들 이합체를 AM1 Hamiltonian법과 supermolecule법에 의해 monomer 및 dimer의 optimized geometry, electron density, molecular energy 및 hydrogen-bonding energy를 계산하였다. 그 결과로 각 dimer의 hydrogen-bonding에 기여하는 stabilization energy 순서는 dimethylsulfoxide > ethanol > N,N-dimethylformamide > acetone > methanol > tatrahydrofuran > dioxane > acetonitrile임을 알았으며 이 안정성의 순서를 electron density의 변화 및 energy partition의 결과로 설명하였다.

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