有機合成における分子力学計算の応用

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  • Application of molecular mechanics calculation in organic synthesis.
  • ユウキ ゴウセイ ニ オケル ブンシ リキガク ケイサン ノ オウヨウ

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Examples of the application of molecular mechanics calculation in organic synthesis have been reviewed. Allinger's MM2 program has been used successfully in the the analysis and designing of synthetic reactions as well as total synthesis of complex molecules. A recent approach to the theoretical analysis of the reactions involves the modeling of the transition state by combining the accuracy of the ab initio calculation and the facility of MM2 calculation. This new approach has proven to be a very powerful method of analyzing the reactivities of molecules as complex as the one we encounter in modern organic syntheses.

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