Akademik Veri Yönetim Sistemi
Journal of Solid State Chemistry, cilt.360, 2026 (SCI-Expanded, Scopus)
A three-dimensional heteronuclear hexacyanoferrate(III) complex with the general formula [Cd(im)2Cd2(im)6Fe2(μ-CN)10(CN)2]n (1) was synthesized. The structure and properties of the complex were elucidated using Fourier transform infrared (FT-IR), single-crystal X-ray diffraction (SC-XRD), powder X-ray diffraction (PXRD), thermal, and elemental analyses techniques. According to the X-ray study, complex 1 features two distinct Cd(II) environments linked to an almost ideal octahedral Fe(III) center through cyanide bridges, forming a hydrogen-bond-stabilized 3D framework. Furthermore, the crystallographic analysis data showed that complex 1 has a monoclinic system and P21/n space group. In addition, density functional theory (DFT) calculations were performed to gain insight into the local coordination environment and vibrational characteristics of the framework, supporting the experimental FT-IR assignments. Computational simulations were further conducted to investigate the adsorption behavior of the framework toward H2 and other small gas molecules under various temperature and pressure conditions. The calculated uptake results reveal a pressure-dependent saturation tendency for hydrogen, whereas no measurable uptake was observed for CO2, N2, and O2 within the investigated simulation conditions. This behavior points to a limited but discernible adsorption affinity toward hydrogen relative to the other gases under the studied conditions.