Abstract
In the present work, a quantum chemical calculation of energies, geometric parameters, frontier molecular orbitals, thermodynamic parameters, for inclusion complex of host β-Cyclodextrin and guest 8-Anilinonaphthalene-1-sulfonate (1,8-ANS@β-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 β-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 1H nuclear magnetic resonance (NMR) chemical shift of the complexes was studied using the Gauge-Including Atomic Orbital (GIAO) method and compared with experimental values.
Published Version
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