Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2 (4-aminopyridine)(2)](n)

KARTAL Z., ŞAHİN O.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1243, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1243
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molstruc.2021.130720
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: 4-Aminopyridine, CdCl2, Vibration spectra, SC-XRD analysis, DFT, CRYSTAL-STRUCTURE, IR-SPECTRA, 4-AMINOPYRIDINE, COMPLEXES
  • Eskişehir Osmangazi Üniversitesi Adresli: Hayır

Özet

In this study, the crystal of the new [CdCl2 (4-aminopyridine)(2)](n) metal compound based on 4-aminopyridine (4AP) and cadmium(II) chloride (CdCl2) was synthesized and some of its spectroscopic and structural properties were investigated. This compound has been experimentally characterized using FT-IR spectroscopy, elemental, thermal analysis, and single crystal X-ray diffraction (SC-XRD) techniques. In addition, molecular modeling of this compound was performed using Density Functional Theory (DFT) B3LYP, LanL2Dz base sets. Some chemical properties of the metal compound were calculated from the resulting HOMO and LUMO values and natural bond orbital (NBO) analysis. General information about the structural and chemical properties of metal compound has been obtained by considering the changes in the characteristic values of 4AP and CdCl2 molecules. According to the crystallographic data, the [CdCl2(4AP)(2)](n) compound has an orthorhombic crystal system and the Fdd2 space group. It has been observed that the crystal structure of the obtained compound consists of N-H center dot center dot center dot Cl and N-H center dot center dot center dot N hydrogen bonds between 4AP and CdCl2 molecules. The thermal behavior of this compound was obtained by examining the temperature dependent change of its mass in nitrogen gas environment. (C) 2021 Elsevier B.V. All rights reserved.