Computational study of inclusion complex formation between carvacrol and β-cyclodextrin in vacuum and in water: Charge transfer, electronic transitions and NBO analysis
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- 作者：Lahcene Abdelmalek ; Madi Fatiha ; Nouar Leila ; leilanoua@yahoo.fr ; Cheriet Mouna ; Merabet Nora ; Khatmi Djameleddine
- 关键词：β-Cyclodextrin ; PM3 ; ONIOM2 ; DFT ; TD-DFT ; NBO
- 刊名：Journal of Molecular Liquids
- 出版年：2016
- 出版时间：December 2016
- 年：2016
- 卷：224
- 期：part_PA
- 页码：62-71
- 全文大小：1681 K
- 卷排序：224
文摘
The interactions between carvacrol/(β-CD) have been analyzed employing PM3, ONIOM2 and DFT calculations. Geometrical structure, TD-DFT of visible spectra and NBO calculations were analyzed and discussed. Thermodynamic parameters were calculated and discussed.