Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-mercaptopyridine and 1,4-dioxane Ligands with Some Metal (II) Chlorides
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Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Univ
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. The results from both experimental and optimized structural data were consistent. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.
Açıklama
Anahtar Kelimeler
molecular simulation, SC-XRD analysis, 2-mercaptopyridine, 2-pyridinethiolate, 1,4-dioxane
Kaynak
Gazi University Journal of Science
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
37
Sayı
4
