Chemistry

Crystal growth, Hirshfeld analysis, thermal behavior and magnetic properties of a new hybrid material (C5H14N2)[MnCl3(H2O)3]Cl

Document Type

Article

Abstract

A new hybrid compound, (C5H14N2)[MnCl3(H2O)3]Cl, 1, was grown by slow evaporation from an aqueous solution at room temperature. The X-ray diffraction analysis revealed that the compound crystallizes in the monoclinic space group P21 /n. The crystal structure of the Mn(II) complex is characterized as an alternation of 0-Dimensional organic chains and inorganic layers linked together by N/O–H···Cl hydrogen bonds which lead to three-dimensional supramolecular architecture. The thermal decomposition was studied by TGA techniques and Electronic properties such as HOMO and LUMO energies were calculated. The gap energy value can classify this compound among the semiconductors. Magnetic measurements indicate that the compound exhibits extremely weak antiferromagnetic interactions. In the crystal, the molecules are connected by Mn–OH2···Cl and Mn–OH2···Cl–Mn, N–H···Cl–Mn and N–H···H2O–Mn hydrogen bonds into a three-dimensional supramolecular entity. The Hirshfeld surface analysis revealed that the dominant interactions are: Cl···H/H···Cl (54.0%), H···H (41.5%), and O···H/H···O (4.5%). © 2023, Iranian Chemical Society.

Publication Title

Journal of the Iranian Chemical Society

Publication Date

2023

ISSN

1735-207X

DOI

10.1007/s13738-023-02907-6

Keywords

crystal structure, DFT calculations, Hirshfeld surface, magnetic properties, thermal analysis

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