Crystal Structure and Hirshfeld Surface Analysis of a Heterometallic Hofmann-Type-Like Compound

Abstract

In this study; a new heterometallic compound defined by the open formula [Cd(H2O)2Ni(CN)4]4[Cd(H2O)4Ni(CN)4]5 was synthesized in crystal form. Consisting of components such as water molecules, [Ni(CN)4]2− anions, and cadmium transition metal atoms, this new crystal structure has no analogues which might have been previously obtained, even with other transition metal atoms. It is a new compound and a unique example of a crystal. The structural properties of this heterometallic compound have been characterized by single crystal X-ray diffraction spectroscopy (SC-XRD), FT-IR spectroscopy, thermal analysis and elemental analysis methods. According to the data obtained from the SC-XRD technique, this heterometallic compound has a monoclinic crystal system and a C2/c space group. The asymmetric unit of this compound consists of five Cd(II) ions, five Ni(II) ions, eighteen cyanide ligands, and fourteen coordinated water ligand molecules. In addition, theoretical calculations have been made with the Gaussian 03 program in order to obtain more information about this heterometallic Hofmann-type-like compound. The chemical properties of this new compound have been calculated using its HOMO and LUMO values and the natural bond orbital (NBO) analyses. In addition, Hirshfeld surface analysis of the asymmetric unit of this compound has been performed with the CrystalExplorer program. As a result of the Hirshfeld surface analysis, extensive information has been obtained about the weak intramolecular and intermolecular forces that form this new crystalline compound.

Keywords

• Hofmann-type-like compound
• SC-XRD analysis
• FT-IR spectroscopy
• theoretical calculations
• Hirshfeld surface analysis

Heterometalik Hofmann Tipi Benzeri Bir Bileşiğin Kristal Yapısı ve Hirshfeld Yüzey Analizi

Abstract

Bu çalışmada; açık formül [Cd(H2O)2Ni(CN)4]4[Cd(H2O)4Ni(CN)4]5 ile tanımlanan yeni bir heterometalik bileşik, kristal formda sentezlendi. Su molekülleri, [Ni(CN)4]2− anyonları ve kadmiyum geçiş metali atomları gibi bileşenlerden oluşan bu yeni kristal yapının, diğer geçiş metali atomlarıyla bile daha önce elde edilmiş olabilecek hiçbir analogu yoktur. Yeni bir bileşik ve kristalin eşsiz bir örneğidir. Bu heterometalik bileşiğin yapısal özellikleri, tek kristal X-ışını kırınım spektroskopisi (SC-XRD), FT-IR spektroskopisi, termal analiz ve elementel analiz yöntemleriyle karakterize edilmiştir. SC-XRD tekniğinden elde edilen verilere göre bu heterometalik bileşik, monoklinik kristal sistemine ve C2/c uzay grubuna sahiptir. Bu bileşiğin asimetrik birimi beş Cd(II) iyonu, beş Ni(II) iyonu, on sekiz siyanür ligandı ve on dört koordineli su ligandı molekülünden oluşur. Ayrıca bu heterometalik Hofmann tipi bileşik hakkında daha fazla bilgi edinmek amacıyla Gaussian 03 programı ile teorik hesaplamalar yapılmıştır. Bu yeni bileşiğin kimyasal özellikleri, HOMO ve LUMO değerleri ve doğal bağ yörünge (NBO) analizleri kullanılarak hesaplandı. Ayrıca bu bileşiğin asimetrik biriminin Hirshfeld yüzey analizi CrystalExplorer programı ile yapılmıştır. Hirshfeld yüzey analizi sonucunda bu yeni kristal bileşiği oluşturan zayıf molekül içi ve moleküller arası kuvvetler hakkında kapsamlı bilgiler elde edildi.

Keywords

• Hofmann tipi bileşik
• tek-kristal XRD analizi
• FT-IR spektroskopisi
• teorik hesaplamalar
• Hirshfeld yüzey analizi

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