Synthesis, electron paramagnetic resonance studies and molecular calculations of N-aminopyrimidine salicylaldiminato copper (II) complex
Yükleniyor...
Dosyalar
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, Cu(II) complex, C52H40CuN6O10, was synthesized and the molecular structure was characterized by experimental Electron Paramagnetic Resonance (EPR), vibrational frequencies, absorption wavelengths and compared with theoretical methods. The molecular geometry was calculated and optimized by using Gaussian 09 software and DFT-B3LYP and B3PW91 methods with the LanL2DZ basis sets in ground state. The theoretical vibrational frequencies, was optimized geometric parameters such as bond lengths, bond angles and torsion angles and absorption wavelengths, NBO, FMO analysis, HOMO-LUMO energy and nonlinear optical properties, molecular electrostatic potential, spin density have been calculated via quantum chemical methods. Theoretically calculated data were compared with experimentally measured data. Also, the results obtained by using the two basis sets were compared with each other. (C) 2017 Published by Elsevier B.V.
Açıklama
ceylan, umit/0000-0002-1461-9889
WOS: 000408299900003
WOS: 000408299900003
Anahtar Kelimeler
Schiff bases, Cu(II) complex, Electron paramagnetic resonance, Spin density, Quantum chemical calculations
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1147
