Structure of Imidazolium-N-phthalolylglycinate Salt Hydrate: Combined Experimental and Quantum Chemical Calculations Studies
oleh: Mohammad Usman, Rais Ahmad Khan, Mohammad H. Jaafar, Ali Alsalme, Sartaj Tabassum
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2020-02-01 |
Deskripsi
An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H<sub>2</sub>O; <b>IM</b><sup>+</sup><b>-NPG</b><sup>−</sup><b>-HYD</b>) has been examined for its charge-transfer (CT) characteristics. Accordingly, <b>IM</b><sup>+</sup><b>−NPG</b><sup>−</sup><b>−HYD</b> has been characterized thoroughly using various spectroscopic techniques. Combined experimental and quantum chemical studies, along with wave function analysis, were performed to study the non-covalent interactions and their role in CT in the supramolecular salt hydrate. Notably, <b>IM</b><sup>+</sup><b>−NPG</b><sup>−</sup><b>−HYD</b> crystalizes in two configurations (<b>A</b> and <b>B</b>), both of which are held together via non-covalent interactions to result in a three-dimensional CT supramolecular assembly. The through-space CT occurs from NPG<sup>−</sup> (donor) to IM<sup>+</sup> (acceptor), and this was mediated via non-covalent forces. We demonstrated the role of π−π stacking interactions (mixed-stacking donor-acceptor interactions) in the presence of charge-assisted hydrogen bonds in the regulation of CT properties in the self-assembly of the <b>IM</b><sup>+</sup><b>−NPG</b><sup>−</sup><b>−HYD</b> salt hydrate.