Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2(4-aminopyridine)2]n
Yazarlar (2)
Zeki Kartal
Retired Professor Of Atomic And Molecular Physics, Türkiye
Retired Professor Of Atomic And Molecular Physics, Türkiye
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2021) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2021 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-11-2021 |
| Cilt / Sayı / Sayfa | 1243 / 1 / 130720–0 | DOI | 10.1016/j.molstruc.2021.130720 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2021.130720 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| 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 … |
| Anahtar Kelimeler |
| 4-Aminopyridine | CdCl2 | DFT | SC-XRD analysis | Vibration spectra |
Science Direct
Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2(4-aminopyridine)2]n
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 4 |
| Scopus | 6 |
| Google Scholar | 6 |