Investigation of intramolecular hydrogen bonding in conjunction with cation-π interactions in complexes involving 4-substituted-8-hydroxyquinolines

Add time:08/12/2019    Source:sciencedirect.com

Intramolecular hydrogen bonding interactions together with non-covalent cation-π interactions of the Na+ cation in 4-substituted-8-hydroxyquinolines were investigated using quantum mechanical calculations to know results of reciprocal effects of these interactions. Also, cation-π interactions of Na+ cation on 4-substituted-quinolines as a similar system without intramolecular hydrogen bonding were considered to compare binary complexes Na+-X-8-hydroxyquinolines and Na+-X-quinolines (where X is used as a replacement for 4-substituted and X = OH, CH3, H, F, Cl, CF3, and CN). Geometrical parameters, Hammett constants, and electronic properties were studied to interpret the binding energies. A new formulation was proposed to compute energy of intramolecular hydrogen bonding interactions based on atoms in molecules (AIM) analysis and properties of electron charge densities at ring critical points (RCPs). Also, population analysis was performed using natural bond orbital (NBO) method to find role of donor-acceptor interactions on stability of the complexes. Indeed, localized molecular orbital energy decomposition analysis (LMO-EDA) was employed to realize contribution of components of energy in stability of the complexes.

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