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A mixed experimental and theoretical study on chelidamate copper(II) complex with 4-methylpyrimidine

Date

2016

Author

Vural, Hatice
Ucar, Ibrahim

Metadata

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Abstract

A new chelidamate complex, [Cu(chel)(H2O)(2)(mpd)] (chel=chelidamate; mpd=4-methylpyrimidine), has been synthesized and characterized through a combination of single crystal X-ray analysis, electron paramagnetic resonance (EPR), ultraviolet-visible (UV-vis), and fourier transform infrared spectroscopy (FT-IR). The complex has six-coordinate distorted octahedral geometry around Cu(II). The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using Density Functional Theory (DFT)/B3LYP and Hartree Fock quantum chemical methods with 6-31G(d, p) basis set by Gaussian 09W software. The EPR spectrum of the compound showed that the paramagnetic center has rhombic symmetry. The EPR studies were carried out using the following unrestricted hybrid density functionals: B3LYP, CAM-B3LYP, HSEH1PBE, WB97XD, MPW1PW91, and BPV86. The UV-vis absorption spectra have been examined in different media and compared with the calculated one using TD-DFT method by applying the polarizable continuum model. Natural bond orbital property of complex has been performed by DFT/B3LYP with 6-31G (d, p) basis set. [GRAPHICS]

Source

Journal of Coordination Chemistry

Volume

69

Issue

20

URI

https://doi.org/10.1080/00958972.2016.1225042
https://hdl.handle.net/20.500.12712/13698

Collections

  • Scopus İndeksli Yayınlar Koleksiyonu [14046]
  • WoS İndeksli Yayınlar Koleksiyonu [12971]



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