Interplay between the intramolecular hydrogen bonds and cation–π interactions in various complexes of salicylaldehyde, thiosalicylaldehyde and selenosalicylaldehyde with Li+, Na+, K+, Mg2+and Ca2+cations

Rad, Omid Rezvani; Nowroozi, Alireza

doi:10.1080/00268976.2017.1285068

Cited by 5 publications

(1 citation statement)

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“…They demonstrated that synergetic effects are present in complexes where these interactions coexist. In 2017, Nowroozi et al [22] investigated interplay between the IMHB and cation-π interactions in the various complexes of salicylaldehyde, thiosalicylaldehyde and selenosalicylaldehyde with Li + , Na + , K + , Mg 2+ and Ca 2+ cations. Also, a comparative study of the cooperative effects between the cation-π and IMHB interactions in the various complexes of ortho-aminobenzaldehyde with its thio and seleno analogous analyzed in 2017 [23].…”

Section: Introductionmentioning

confidence: 99%

Exploration of the Mutual Effects Between Cation–π and Intramolecular Hydrogen Bond Interactions in the Different Complexes of Mesalazine with Metal Cations of Alkali and Alkaline-Earth: A DFT Study

Mohammadi¹,

Alirezapour²,

Khanmohammadi³

2021

Preprint

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In the current research, a comparative study of the interplay effects between cation–π and intramolecular hydrogen bond (IMHB) interactions is performed on the complexes of mesalazine with Li+, Na+, K+, Be2+, Mg2+ and Ca2+ cations using density functional theory (DFT). For this purpose, the mesalazine analogue and the equivalent values of 3-aminobenzoic acid complexes with the cited cations are selected as a set of reference points. In order to understand the mutual effects between these interactions, the descriptors of geometrical, binding energies, topological properties and charge transfer values are examined on complexes using the atoms in molecules (AIM) and natural bond orbital (NBO) analyses. Results indicate that with the exception of Be2+ complex, the coupling simultaneously weakens both of the interactions. Finally, the physical properties such as energy gap, chemical hardness as well as electronic chemical potential of complexes are systematically analyzed by using frontier molecular orbitals.

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Section: Introductionmentioning

confidence: 99%