Turkish Journal of Chemistry
Abstract
This study used single-crystal X-ray diffraction, elemental analysis, infrared (IR) spectroscopy, theoretical nuclear magnetic resonance (NMR), and theoretical ultraviolet spectroscopy to characterize 3 newly synthesized crystalline compounds. Additionally, the nonlinear optical, highest occupied molecular orbital energies, lowest occupied molecular orbital energies, band gap, molecular electrostatic potential, and thermodynamic parameters of the 3 crystalline compounds were examined. The strong correlation between experimental IR spectra and theoretical NMR chemical shifts confirmed the accuracy of computational predictions. The molecular formulas of the 3 newly synthesized crystalline compounds, each containing different ligand molecules, were: C8H14O4·2(C6H4N2), C5H7N2·NCS, and Ni(CN)4·2(C5H7N2)·2(H2O) for compounds 1, 2, and 3, respectively. Crystallographic analysis showed that the compounds crystallize in the space groups P1, P21/n and C2/m, respectively. Their molecular packing is stabilized by a network of hydrogen bonds (C–H∙∙∙O, O–H∙∙∙N, N–H∙∙∙N, N–H∙∙∙S, O–H∙∙∙N, and N–H∙∙∙O) and noncovalent interactions (C–H∙∙∙π and π∙∙∙π). Computational studies using Gaussian 03 and CrystalExplorer further elucidated their structural, magnetic, electrooptic, and electrochemical properties.
DOI
10.55730/1300-0527.3766
Keywords
4-cyanopyridine (4CP), suberic acid (SA), 4-aminopyridine (4AP), isothiocyanate ion (NCS)−, tetracyanonickelate ion [Ni(CN)4]2−, Hirshfeld surface analysis
First Page
717
Last Page
735
Publisher
The Scientific and Technological Research Council of Türkiye (TÜBİTAK)
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
ŞAHİN, Z, & KARTAL, Z (2025). Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds. Turkish Journal of Chemistry 49 (6): 717-735. https://doi.org/10.55730/1300-0527.3766
