Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 280, Issue -, Pages 218-229Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2019.01.019
Keywords
beta-Cyclodextrin; Density functional theory; NBO; QTAIM
Funding
- Algerian Ministry of Higher Education and Scientific Research
- General Direction of Scientific Research as part of the project CNEPRU [E01520140081]
Ask authors/readers for more resources
In the present work, a quantum chemical calculation of energies, geometric parameters, frontier molecular orbitals, thermodynamic parameters, for inclusion complex of host beta-Cyclodextrin and guest 8-Anilinonaphthalene-1 -sulfonate (1,8-ANS@beta-CD) have been investigated using the following functionals, B3LYP, M06-2X and WB97X-D with the split valence double zeta 6-31G(d) basis set in both gas and aqueous phases. The results indicate that the orientation in which the guest molecule points toward the primary hydroxyls of the hydrophobic cavity of beta-CD is energetically preferred and exhibited a good agreement with the experimental results. NBO and QTAIM analysis are carried out in order to understand various second-order interactions between the filled orbital of one subsystem and vacant orbital of another subsystem. The H-1 nuclear magnetic resonance (NMR) chemical shift of the complexes was studied using the Gauge-Including Atomic Orbital (GIAO) method and compared with experimental values. (C) 2019 Published by Elsevier B.V.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available