Structural study, spectroscopic characterization, DFT calculations and electrical properties of manganese (II) organic-inorganic hybrid material (C8H14N2)2[MnCl4(H2O)2]Cl2
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https://doi.org/10.1016/j.molstruc.2022.134894 |
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Títol
Structural study, spectroscopic characterization, DFT calculations and electrical properties of manganese (II) organic-inorganic hybrid material (C8H14N2)2[MnCl4(H2O)2]Cl2Autoria
Data de publicació
2023-01-13Editor
ElsevierISSN
0022-2860; 1872-8014Cita bibliogràfica
Methamem, M., Slimi, S., Jendoubi, I., Castelló, J. B. C., Zid, M. F., Mateos, X., & Bourguiba, N. F. (2023). Structural study, spectroscopic characterization, DFT calculations and electrical properties of manganese (II) organic-inorganic hybrid material (C8H14N2) 2 [MnCl4 (H2O) 2] Cl2. Journal of Molecular Structure, 1278, 134894.Tipus de document
info:eu-repo/semantics/articleVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
The new organic-inorganic compound, (C8H14N2)2[MnCl4(H2O)2]Cl2 denoted (1), crystallizes at room temperature in the monoclinic system, P21/c space group. The structure exhibits an alternate organic-inorganic layered ... [+]
The new organic-inorganic compound, (C8H14N2)2[MnCl4(H2O)2]Cl2 denoted (1), crystallizes at room temperature in the monoclinic system, P21/c space group. The structure exhibits an alternate organic-inorganic layered stacking along a-axis. The inorganic layers formed by [MnCl4(H2O)2]2− anion and two uncoordinated chlorine anions. The organic layers are made of protonated m-Xylylenediamine (C8H14N2)2+. Crystal cohesion is achieved through Nsingle bondH…Cl and Osingle bondH…Cl hydrogen bonds building up a three-dimensional network. The functional groups present in the crystal were studied by FTIR. The optical proprieties were investigated by UV-visible spectroscopy study and the electronic properties HOMO and LUMO energies were calculated by TD-DFT. Thermal behavior (DSC, DTA/TGA) was also performed, while the composition of the phase was verified by semi-quantitative analysis (EDX). Hirshfeld surface (3D-HS) analysis and the two-dimensional fingerprint plots (2D-FP) affirms that the structure is dominated by H…Cl/Cl…H and H…H contacts. Electrical analysis of our compound has been investigated using complex impedance spectroscopy (CIS) in frequency and temperature range 3 uHz-20 MHz and 393–443 K, respectively. Impedance spectroscopy studies show that electrical-conductivity is 1.80 10−6 S cm−1 at 443 K and the activation energy is 2.15 eV. [-]
Publicat a
Journal of Molecular Structure. Volume 1278, 15 April 2023, 134894Dades relacionades
CCDC 2100376: Experimental Crystal Structure DeterminationEntitat finançadora
MCIN/AEI/ 10.13039/501100011033 | Secretaria d'Universitats I Recerca del Departament d'Empresa i Coneixement de la Generalitat de Catalunya | European Union (UE)
Codi del projecte o subvenció
PID2019-108543RB-I00 | 2021 FI_B1 00170
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