Turkish Journal of Chemistry
DOI
10.55730/1300-0527.3697
Abstract
This article successfully describes the synthesis of three coordination compounds formed by the ligands 3-aminopyridine, 4-aminopyridine and isothiocyanate ion with copper atoms and 4-aminopyridine and isothiocyanate ion with cadmium atoms, and their structural characterizations. The crystal structures of the compounds were determined by single crystal XRD technique. According to that technique, the open formulae of these compounds are [Cu(3-aminopyridine)2(NCS)2] (1), [Cu(4-aminopyridine)3(NCS)2] (2) and [Cd(4-aminopyridine)2(NCS)Cl] (3). In addition, the suitability of the structures of the compounds was characterized by elemental analysis, thermal analysis and FT-IR spectroscopy techniques. The SC-XRD analyzes of these coordination compounds showed that the first of these coordination compounds was in 1D crystal structure and the other two were in 3D crystal structure. N-H···S, N-H···N, N-H···Cl, N-H···π and C-H···π bonds and their combinations were effective in the formation of the crystal structures of the said coordination compounds. The metal atoms [Cu(II), Cu(II) and Cd(II)] in these coordination compounds were surrounded by various ligand molecules in a square planar, square pyramid and octahedral arrangement, respectively. In order to investigate the some chemical and structural properties of these coordination compounds, theoretical calculations were made with the Gaussian 03 program. HOMO, LUMO and natural bond orbital (NBO) values of coordination compounds were used in these calculations. When the energy gap value between the HOMO and LUMO states of the compounds was examined, it was predicted that compound 3 may have lower kinetic stability, higher chemical activity and lower semiconductor properties than all other compounds. According to the Hirshfeld surface analysis of the compounds C···H, S···H, H···H and N···H interactions are generally seen in the crystal structures of all compounds. In addition, Cd···Cl, Cd···S, H···Cl and Cl···Cl interactions also occur in compound 3.
Keywords
3-aminopyridine (3AP), 4-aminopyridine (4AP), DFT, FT-IR spectroscopy, Hirshfeld surfaces, SC-XRD analysis
First Page
780
Last Page
799
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
ŞAHİN, ZARİFE SİBEL and KARTAL, ZEKİ
(2024)
"Synthesis, characterization, and Hirshfeld surface analysis of coordination compounds composed of two different aminopyridines, isothiocyanate ligand molecules, and two different transition metal atoms,"
Turkish Journal of Chemistry: Vol. 48:
No.
5, Article 8.
https://doi.org/10.55730/1300-0527.3697
Available at:
https://journals.tubitak.gov.tr/chem/vol48/iss5/8
