Universität zu Köln

Hassen, Sabri, Arfaoui, Youssef ORCID: 0000-0003-1615-9502, Robeyns, Koen, Steenhaut, Timothy ORCID: 0000-0003-2881-9440, Filinchuk, Yaroslav ORCID: 0000-0002-6146-3696, Klein, Axel ORCID: 0000-0003-0093-9619 and Chebbi, Hammouda (2022). Architecture of a dinuclear Co(II) complex based on 3-amino-1,2,4-triazole-5-carboxylic acid: molecular structure, thermal behavior, optical properties, and DFT calculations. J. Coord. Chem., 75 (7-8). S. 908 - 925. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1029-0389

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Abstract

The dinuclear compound [Co-2(Hatzc)(2)(H2O)(6)](NO3)(2)center dot 4H(2)O containing the polytopic ligand Hatzc(-) = 3-amino-4H-1,2,4-triazole-5-carboxylate was synthesized and characterized. Single-crystal X-ray diffraction showed that two monoanionic N,O-chelating Hatzc(-) ligands bridge two Co(II) ions in a mu-N1,N2 fashion. Both Co(II) centers are further coordinated by three H2O ligands making up an octahedral coordination. A complex network of intra- and intermolecular O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonding interactions characterize the structure. Hirshfeld surface analysis, ATR-FTIR, and FT-Raman spectroscopy in combination with density functional theory (DFT) calculation of vibrational modes confirm this multitude of H bonds. Thermogravimetric and differential thermal analysis experiments under an argon atmosphere in the temperature range of 25-900 degrees C showed thermal stability till about 100 degrees C and multi-step decomposition yielding Co2O3 at about 280 degrees C. The octahedral environment of Co(II) was confirmed by UV-vis absorption spectroscopy, which shows weak absorption bands at around 520 nm assignable to electronic d-d transitions alongside with pi-pi* transitions dominating the 250-350 nm range. Time-dependent DFT calculated excited states agree very well in terms of energy match with the observed transitions. The direct and indirect optical band gap values were determined using the Tauc plot method to 3.33 eV and 2.75 eV, respectively, indicating semiconducting properties.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Hassen, Sabri UNSPECIFIED UNSPECIFIED UNSPECIFIED Arfaoui, Youssef UNSPECIFIED orcid.org/0000-0003-1615-9502 UNSPECIFIED Robeyns, Koen UNSPECIFIED UNSPECIFIED UNSPECIFIED Steenhaut, Timothy UNSPECIFIED orcid.org/0000-0003-2881-9440 UNSPECIFIED Filinchuk, Yaroslav UNSPECIFIED orcid.org/0000-0002-6146-3696 UNSPECIFIED Klein, Axel UNSPECIFIED orcid.org/0000-0003-0093-9619 UNSPECIFIED Chebbi, Hammouda UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-681330
DOI:	10.1080/00958972.2022.2090246
Journal or Publication Title:	J. Coord. Chem.
Volume:	75
Number:	7-8
Page Range:	S. 908 - 925
Date:	2022
Publisher:	TAYLOR & FRANCIS LTD
Place of Publication:	ABINGDON
ISSN:	1029-0389
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language METAL-ORGANIC FRAMEWORKS; CRYSTAL-STRUCTURE; COORDINATION POLYMERS; SPECTROSCOPIC CHARACTERIZATION; COBALT(II) COMPLEXES; MAGNETIC-PROPERTIES; LIGAND SYNTHESIS; PROTON-TRANSFER; FT-IR; COPPER(II) Multiple languages Chemistry, Inorganic & Nuclear Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/68133