Density functional study of inclusion complex of Albendazole/cucurbit [7]uril: Structure, electronic properties, NBO, GIAO and TD-DFT analysis
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- 作者：Merabet Nora ; Madi Fatiha ; Nouar Leila ; leilanoua@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Haiahem Sakina ; Khatmi DjamelEddine
- 关键词：Cucurbit [7]uril ; Albendazole ; DFT ; NBO ; GIAO ; TD-DFT
- 刊名：Journal of Molecular Liquids
- 出版年：2015
- 出版时间：November 2015
- 年：2015
- 卷：211
- 期：Complete
- 页码：40-47
- 全文大小：1742 K
文摘
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Complexation of Albendazole by cucurbit [7]uril was studied using DFT.
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Complexation energy of formed complexes are investigated.
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(NBO) was employed to quantify the donor–acceptor.
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1H NMR and TD-DFT calculations of visible spectra were discussed.