MO Studieson on Configuration and Conformation (). Conformation of Inositol

[摘要] The EHT and CNDO/2 molecular orbital calculations were performed to determine relative stabilities of various conformers of inositol. Our EHT results agree with experimental findings, and correctly predict the destabilizing effect of 1,3-nonbonded interaction of O atoms. In addition, the EHT result show that attractive potential energies between hydroxyl hydrogens and neighboring oxygens are another major factor determining conformational preferences. The inability of CNDO/2 method in predicting correct destabilizing effect of lone pair interaction caused overestimation of stabilization energies for conformers which had 1,3-interactions. The EHT method is superior to the CNDO/2 method for conformational studies of inositols.

[学科分类] 化学（综合）