Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory

Demir S., Yolcu Z., Andaç Ö., Buyukgungor O., Yazicilar T. K.

JOURNAL OF MOLECULAR MODELING, cilt.16, sa.9, ss.1509-1518, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 9
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s00894-010-0660-5
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1509-1518
  • Anahtar Kelimeler: B3LYP, DFT, Dinuclear copper(II), Excited states, LANL2DZ, Methacrylic acid, TD-DFT, BINUCLEAR COPPER(II) COMPLEX, BROKEN SYMMETRY APPROACH, CRYSTAL-STRUCTURE, SPECTROSCOPIC PROPERTIES, CARBOXYLATE COMPLEX, MAGNETIC-PROPERTIES, DFT CALCULATIONS, METAL-COMPLEXES, AB-INITIO, CHEMISTRY
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A dinuclear centrosymmetric copper(II) complex with the formula [Cu(2)(mu-maa)(4)(maaH)(2)] has been synthesized and experimentally characterized by IR, electronic spectroscopy, and X-ray single-crystal diffractometry. Starting from experimental X-ray geometry and using antiferromagnetic singlet ground state, gas phase geometry optimization was performed by density functional hybrid (B3LYP) method with 6-31G(d) and LANL2DZ basis sets. Gas-phase vibrational frequencies and single point energy (SPE) calculations have been carried out at the geometry-optimized structure. Molecular electrostatic potential calculated at the optimized geometry and natural bond orbital analysis data have been extracted from SPE output. The gas-phase electronic transitions of the title complex were investigated by the time dependent-density functional theory (TD-DFT) approach with the same theory employing LANL2DZ basis set. Also the calculated UV-Vis based upon TD-DFT results and IR spectra were simulated for comparison with the experimental ones.