Quantum chemical investigation on the structural and electronic properties of α-, β-, and γ-cyclodextrin complexes: DFT and QTAIM analysis
- 作者: Dehestani M.1, Pourestarabadi S.1, Zeidabadinejad L.1,2
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隶属关系:
- Department of Chemistry
- Young Researchers Society
- 期: 卷 90, 编号 6 (2016)
- 页面: 1192-1199
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168321
- DOI: https://doi.org/10.1134/S0036024416060066
- ID: 168321
如何引用文章
详细
To characterize the structural, thermochemical and electronic aspects in complexes of leucine, vanillin and mechlorethamine with α-, β-, and γ-cyclodextrins (CDs), a density functional theory (DFT) study has been conducted in combination with quantum theory of atoms in molecules (QTAIM) analysis. The QTAIM method has been utilized to explore the nature of various possible interactions between leucine, vanillin and mechlorethamine with CDs in terms of bond critical points (BCPs). HOMO and LUMO and atomic charges studies show charge transfer occurs between drugs and cyclodextrins. This behavior has been also investigated via QTAIM charge analysis. On the other hand, based on QTAIM electronic energy indicators we have discussed electrostatic character of interactions between vanillin, leucine and mechlorethamine with inner surface CDs in the coordination sphere.
作者简介
M. Dehestani
Department of Chemistry
Email: lzeidabadi@yahoo.com
伊朗伊斯兰共和国, Kerman, P.O. Box 76169
S. Pourestarabadi
Department of Chemistry
Email: lzeidabadi@yahoo.com
伊朗伊斯兰共和国, Kerman, P.O. Box 76169
L. Zeidabadinejad
Department of Chemistry; Young Researchers Society
编辑信件的主要联系方式.
Email: lzeidabadi@yahoo.com
伊朗伊斯兰共和国, Kerman, P.O. Box 76169; Kerman