N22C2 versus N24: role of molecular curvature in determining isomer stability.
N22C2 versus N24: role of molecular curvature in determining isomer stability.
复制标题
N22C2与N24：分子曲率在确定异构体稳定性中的作用。
DOI：
10.1021/jp208280c
复制
发表时间：
2011-10-27
期刊：
影响因子：
--
通讯作者：
Strout DL
中科院分区：
文献类型：
--
作者：
Jasper S;Hammond A;Thomas J;Kidd L;Strout DL
Three-dimensional N22C2 cages are examined by theoretical calculations to determine relative stability among various isomers. Stability as a function of cage shape and stability as a function of carbon location are calculated and discussed. The results are compared to isomers of N24 to determine the effects of carbon substitution into the cage structure. Further, since the various cage shapes in this study vary by degree of curvature, model calculations are carried out to determine the energetic consequences of curving the local structure around nitrogen and carbon. The model calculations are compared to the actual results on the larger cages to determine how well curvature effects explain the relative stability of N22C2 isomer as compared to the corresponding N24.
