Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A Combined Experimental and Theoretical Study - Archive ouverte HAL Access content directly
Journal Articles Journal of Molecular Structure Year : 2023

Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A Combined Experimental and Theoretical Study

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Abstract

This paper deals with the crystal structure of the new material (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate, (C8H14N2)(ClO4)2·H2O that was prepared in crystalline form by solvent evaporation method at room temperature. Single crystal X-ray diffraction analysis shows that this compound crystallizes in the monoclinic system, with the space group P21/c. The title structure benefits from extensive intermolecular interactions such as C-H… π interactions and hydrogen bonds which are the major forces to make it more stable in the solid-state. The interactions in the solid-state have been also studied using Hirshfeld surface analyses (dnorm, curvedness, and shape index), as well as its 2D fingerprint plots. To reinforce experimental results, DFT calculations have been performed via the B3LYP/LanL2DZ method. HOMO-LUMO energies and the chemical quantum descriptors were taken into account. AIM and RDG analysis has been explored to reveal the steadiness of the molecule. Molecular electrostatic potential inspection has also been submitted in the study.
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Dates and versions

hal-03903712 , version 1 (16-12-2022)

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Ikram Jomaa, Chaima Daghar, Noureddine Issaoui, Thierry Roisnel, Houda Marouani. Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A Combined Experimental and Theoretical Study. Journal of Molecular Structure, 2023, 1272, pp.134212. ⟨10.1016/j.molstruc.2022.134212⟩. ⟨hal-03903712⟩
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