Supramolecular association of (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate: A combined experimental and theoretical study

This paper deals with the crystal structure of the new material (1,4-phenylenedimethanaminium) bis(perchlorate) monohydrate, (C8H14N2)(ClO4)(2)center dot 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 P2(1)/c. The title structure benefits from extensive intermolecular interactions such as C-H center dot center dot center dot pi 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 (d(norm), 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. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This paper presents the crystal structure analysis and characterization of a new material, (C8H14N2)(ClO4)(2)·H2O, using single crystal X-ray diffraction. The compound crystallizes in the monoclinic system and exhibits extensive intermolecular interactions, including C-H···π interactions and hydrogen bonds, which contribute to its stability in the solid-state. The study also includes Hirshfeld surface analyses, DFT calculations, and molecular electrostatic potential inspection to further understand the molecule's properties and stability. (c) 2022 Elsevier B.V. All rights reserved.