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

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.

Keywords

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