Conformations of all-trans-cyclododeca-1,4,7,10-tetraene

被引：0
|
作者：
Yavari, I
Esnaashari, M
Adib, M
机构：
[1] Univ Tarbiat Modaress, Dept Chem, Tehran, Iran
[2] Islamic Azad Univ, Dept Chem, Tehran, Iran
来源：
JOURNAL OF CHEMICAL RESEARCH | 2002年 / 03期
关键词：
conformational energy; ab initio molecular orbital; molecular modelling; cyclic tetraenes;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio HF/6-31G* and MP2/6-31G*HH//6-31G* methods were used to calculate the relative energies of the important energy-minimum conformations and transition-state geometries of all-trans-cyclododeca-1,4,7,1 0-tetraene; the calculated energy-barrier for ring inversion of the crown (D-2d) conformation is 36.1 kJ/mol.
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页码：124 / 127
页数：4
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