摘要
为了能用分子力学定量地揭示构象平衡的真正原因,本文提出了前优化构象模型法。并用MM_2法计算了一元取代环已烷、丁烷、1,1-二甲基-2-取代环已烷等的前优化构象的立体能,同时用计算结果解释和查明了分子内范德华相互作用的立体化学规律。
In order to reveal the essential reason of conformation balance quantitativery by molecule mechanics, this paper proposed the model method of proximate excellent conformation. The values of potential energy of the proximate excellent conformations of one-substituted cyclohexane, butane, 1,1-ditoluene-2-substituted cyclohexane were computed by the method of MM_2. The interactive rules of stereochemistry of the Van der Waals force between molecules were explained and confirmed by the relative results of computation.
出处
《云南师范大学学报（自然科学版）》
1993年第3期57-61,共5页
Journal of Yunnan Normal University:Natural Sciences Edition
关键词
分子力学
构象平衡
立体能
molecule mechanics conformational balance The model method of proximate excellent conformation potential energy rules of stereochemistry
