Huang Xin, Liu Lei, Li Xiaosong, Guo Qingxiang, Liu Youcheng. A PM3 Molecular Orbital Study on the Conformational Equilibrium of Cyclohexane upon α-Cyclodextrin Inclusion Complexation[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 539-543. doi: 10.1088/1674-0068/13/5/539-543
Citation: Huang Xin, Liu Lei, Li Xiaosong, Guo Qingxiang, Liu Youcheng. A PM3 Molecular Orbital Study on the Conformational Equilibrium of Cyclohexane upon α-Cyclodextrin Inclusion Complexation[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 539-543. doi: 10.1088/1674-0068/13/5/539-543

A PM3 Molecular Orbital Study on the Conformational Equilibrium of Cyclohexane upon α-Cyclodextrin Inclusion Complexation

doi: 10.1088/1674-0068/13/5/539-543
  • Received Date: 1999-06-28
  • The effect ofα-cyclodextrin (α-CD) inclusion complexation on the conformational equilibrium of cyclo- hexane wasstudied with thesemiempirical PM3 molecularorbital calculations. The calculation results indicated that the chair form of cyclohexane is 18.5 kJ·mol-1lower than that of boat one in energy, however, theα-cyclodextrin inclusion complex of boat cycl ohexane is 4.4 kJ·mol-1more stable than the complex of chair form. It demon-strated that the conformational equilibrium of cyclohexane was influenced by theα-CD inclusion complexation. Hence, caution should be given when extrapolating the conformational behaviors of the guest compounds in the supramolecular systems totheir free forms, since the interactionsbetween the host and guest significantly affect the conformation of the guest compounds.
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A PM3 Molecular Orbital Study on the Conformational Equilibrium of Cyclohexane upon α-Cyclodextrin Inclusion Complexation

doi: 10.1088/1674-0068/13/5/539-543

Abstract: The effect ofα-cyclodextrin (α-CD) inclusion complexation on the conformational equilibrium of cyclo- hexane wasstudied with thesemiempirical PM3 molecularorbital calculations. The calculation results indicated that the chair form of cyclohexane is 18.5 kJ·mol-1lower than that of boat one in energy, however, theα-cyclodextrin inclusion complex of boat cycl ohexane is 4.4 kJ·mol-1more stable than the complex of chair form. It demon-strated that the conformational equilibrium of cyclohexane was influenced by theα-CD inclusion complexation. Hence, caution should be given when extrapolating the conformational behaviors of the guest compounds in the supramolecular systems totheir free forms, since the interactionsbetween the host and guest significantly affect the conformation of the guest compounds.

Huang Xin, Liu Lei, Li Xiaosong, Guo Qingxiang, Liu Youcheng. A PM3 Molecular Orbital Study on the Conformational Equilibrium of Cyclohexane upon α-Cyclodextrin Inclusion Complexation[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 539-543. doi: 10.1088/1674-0068/13/5/539-543
Citation: Huang Xin, Liu Lei, Li Xiaosong, Guo Qingxiang, Liu Youcheng. A PM3 Molecular Orbital Study on the Conformational Equilibrium of Cyclohexane upon α-Cyclodextrin Inclusion Complexation[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 539-543. doi: 10.1088/1674-0068/13/5/539-543

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