The structure of dihydropyrroloindoles: A quantum-chemical estimation of conjugation in cyclohexadiene systems

被引：0
|
作者：
A. V. Vashchenko
A. M. Vasil’tsov
E. Yu. Shmidt
A. I. Mikhaleva
B. A. Trofimov
机构：
[1] Russian Academy of Sciences,A. E. Favorskii Institute of Chemistry, Siberian Division
来源：
Journal of Structural Chemistry | 2006年 / 47卷
关键词：
6-tetrahydropyrrolo-; indole; cyclohexadiene systems; calculation; π-conjugated compound; hybridization;
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摘要：
A non-empirical quantum chemical calculation of isomeric 3,6-divinyl-3,4,5,6-tetrahydropyrrolo[3,2-e] indole 1 and 1,5-divinyl-1,4,5,8-tetrahydro[3,2-f]indole 2 structures carried out by DFT (B3LYP) method with 6-311++G(d, p) and 6-311++G(3df, p) basis sets showed the energy preference of 2 over 1 (1.33 kcal/mol and 1.47 kcal/mol, respectively). The structure of the molecule of 2 is planar while the molecule of 1 is non-planar due to the presence of sp3-hybridized carbon atoms.
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页码：616 / 621
页数：5
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