Preparation, spectral characterization, ESR measurements and DFT calculations of Schiff base copper(II) complex
[ X ]
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title compound ([CuClL(H2O)]center dot 2H(2)O) were synthesized. The copper(II) complex in square planar geometry were identified by using elemental analysis, magnetic susceptibility, mass spectra, FT-IR, UV-Vis. and ESR techniques. DFT calculations at the UB3LYP/LANL2DZ level of theory were conducted to obtain vibrational and electronic properties of the copper(II) complex. Vibrational assignments of the observed infrared spectra of title compound were carried out based on the calculated potential energy distributions (PEDs). The sensitive measurement results indicated that the observed values were reasonable. The energy values were determined to describe electronic properties of the title molecules. Furthermore, NBO analysis was performed to analyze the hyper-conjugative stability of the molecule, molecular orbital interaction and charge delocalization.
Açıklama
Anahtar Kelimeler
Copper(II) complex, UB3LYP, LANL2DZ level, ESR, HOMO-LUMO levels
Kaynak
Inorganic And Nano-Metal Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
51
Sayı
11
