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

VURAL H., Ucar I.

JOURNAL OF COORDINATION CHEMISTRY, cilt.69, sa.20, ss.3010-3020, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 69 Sayı: 20
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1080/00958972.2016.1225042
  • Dergi Adı: JOURNAL OF COORDINATION CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.3010-3020
  • Anahtar Kelimeler: Cu(II) complex, chelidamic acid, crystal structure, quantum chemical calculations, EPR, DENSITY-FUNCTIONAL CALCULATIONS, CRYSTAL-STRUCTURE, X-RAY, DIHYDRODIPICOLINATE SYNTHASE, CORRELATION-ENERGY, DFT CALCULATIONS, EPR PARAMETERS, HYBRID, APPROXIMATION, SPECTRA
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.