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Methoxyindoles: stability and pi-electron delocalization

机译：甲氧基吲哚：稳定性和π电子离域

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摘要

Theoretical calculations performed on the methoxyindole isomers using the B3LYP, MP2, and MP4 methods combined with the 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets reveal that the preferred conformation exhibited by all isomers has the exocyclic group co-planar to the ring plane. Moreover, certain positions of the substituent are found to be far more stable than others. In order to rationalize these results, the harmonic oscillator model of aromaticity (HOMA), together with the natural bond orbital (NBO) and natural resonance theories (NRT), have been employed to evaluate the pi-electron delocalization in the different molecules. To act as a reference, the study has been extended to indole. The donor-acceptor interactions were energetically quantified by using the NBO deletion method. In general, the results given by the three approaches are in good agreement and provide complementary data about the main effects of the position/orientation of the methoxy group on the electronic structure of the indole ring. The electron redistribution resulting from the H/OCH3 substitution was also analyzed in terms of the natural hybrid compositions of the pi(CC) orbitals given by the NBO theory and atomic charges.
机译：使用B3LYP，MP2和MP4方法结合6-311 ++ G（d，p）和6-311 ++ G（3df，3pd）基集对甲氧基吲哚异构体进行的理论计算显示出优选的构象所有异构体的环外基团与环平面共面。此外，发现取代基的某些位置比其他位置稳定得多。为了合理化这些结果，已使用芳香族谐波振荡器模型（HOMA）以及自然键轨道（NBO）和自然共振理论（NRT）来评估不同分子中的pi电子离域化。作为参考，该研究已扩展到吲哚。通过使用NBO删除方法，能量上量化了供体-受体的相互作用。通常，三种方法给出的结果吻合良好，并提供了有关甲氧基位置/方向对吲哚环电子结构的主要影响的补充数据。还根据NBO理论给出的pi（CC）轨道的天然杂化组成和原子电荷，分析了由H / OCH3取代引起的电子再分布。

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