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用分子力学法(MMX程序)计算了15-苯基双环[10,3,0]十五碳-1(12)-烯-13-酮,其分子中环十二碳烯部分的构象为能量最低的[l_(ene)2333],与X衍射结果吻合.同时,还计算了15个顺式环十二碳烯的构象,求出了它们的能量及结构参数,讨论了影响构象稳定性的因素.
The molecular structure of 15-phenylbicyclo [10,3,0] pentadec-1 (12) -en-13-one was calculated by molecular mechanics method (MMX program) [Ene 2333], which is consistent with the X-ray diffraction results.At the same time, the conformations of 15 cis-cyclododecenes were also calculated and their energy and structure parameters were calculated. The factors affecting the conformational stability .