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The structure of dihydropyrroloindoles: A quantum-chemical estimation of conjugation in cyclohexadiene systems |
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| Authors: | A V Vashchenko A M Vasil’tsov E Yu Shmidt A I Mikhaleva B A Trofimov |
| Institution: | (1) A. E. Favorskii Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Irkutsk |
| Abstract: | A non-empirical quantum chemical calculation of isomeric 3,6-divinyl-3,4,5,6-tetrahydropyrrolo3,2-e] indole 1 and 1,5-divinyl-1,4,5,8-tetrahydro3,2-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 sp 3-hybridized carbon atoms. |
| Keywords: | 6-tetrahydropyrrolo-e indole cyclohexadiene systems ab initio calculation π -conjugated compound hybridization |
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