摘要
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 structure parameters of 15-phenyl bicyclo[10,3,0]pentadec-l(12)-en-13-one with [1ene 2333] conformation of the cyclododecene moiety calculated by molecular mechanics method(MMX program)are in good agreement with the experimental data of X-ray diffraction.Based on the steric energy of fifteen possible conformations of the cis-cyclododecene,the [lene 2333] conformation is the most stable one,and the factors influencing relative stability of the conformation.were discussed.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第11期1389-1393,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
顺式
环十二碳烯
构象
分子力学法
Cis-cyclododecene,Conformation,Molecular mechanics method
