ROTATIONAL BARRIERS, MOLECULAR MODELS & STEREOSELECTION

构象和立体选择的问题都是 对生物重要化合物的作用的理解，以及在 它们的合成设计。有两个特别重要的组成部分 总体问题是不饱和中心附近的旋转障碍， 和非键合相互作用。建议开展详细的AB 涉及上述两种情况的从头算分子轨道计算 对计算结果进行详细分析，然后应用 其结果是为分子建模开发了更好的程序。在……里面 此外，H-和H+等试剂对构象和 将探索旋转障碍，以便直接攻击 立体选择问题。在所有情况下，计算结果将 与实验观察有关，要么是那些已经获得的，要么是 由计算结果提出的新的观测结果。

Problems of conformation and stereoselection are key elements in both the understanding of the role of biologically important compounds, and in the design of their synthesis. Two particularly important components of the overall problem are barriers to rotation adjacent to unsaturated centers, and non-bonded interactions. It is proposed to carry out detailed ab initio molecular orbital calculations dealing with both of the above, to make detailed analyses of the results of the calculations, and then apply the results in developing better procedures for molecular modelling. In addition, the effect of reagents such as H- and H+ on the conformations and rotational barriers will be explored in order to directly attack the problem of stereoselection. In all cases, the computational results will be related to experimental observations, either those already available, or new observations which are suggested by the results of the calculations.