Quantum chemical investigation on the structural and electronic properties of α-, β-, and γ-cyclodextrin complexes: DFT and QTAIM analysis
- Авторлар: Dehestani M.1, Pourestarabadi S.1, Zeidabadinejad L.1,2
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Мекемелер:
- Department of Chemistry
- Young Researchers Society
- Шығарылым: Том 90, № 6 (2016)
- Беттер: 1192-1199
- Бөлім: 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
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
M. Dehestani
Department of Chemistry
Email: lzeidabadi@yahoo.com
Иран, Kerman, P.O. Box 76169
S. Pourestarabadi
Department of Chemistry
Email: lzeidabadi@yahoo.com
Иран, Kerman, P.O. Box 76169
L. Zeidabadinejad
Department of Chemistry; Young Researchers Society
Хат алмасуға жауапты Автор.
Email: lzeidabadi@yahoo.com
Иран, Kerman, P.O. Box 76169; Kerman