DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands

KARAKAŞ D., SAYIN K.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, cilt.52, sa.4, ss.480-485, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 52 Sayı: 4
  • Basım Tarihi: 2013
  • Dergi Adı: INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.480-485
  • Anahtar Kelimeler: Theoretical chemistry, Density functional calculations, Time dependent density functional calculations, Tripodal tetramine ligands, Copper, N-PROPYL-NORFLOXACIN, CRYSTAL-STRUCTURE, BIOLOGICAL-ACTIVITY, ANTIBACTERIAL, ANTICANCER, APOPTOSIS, TOXICITY, ENERGIES, CU(II)
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)(3), N(CH2CH2NH2)(3), N[(CH2CH2CH2NH2)(2)(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)(2)], respectively). The optimization results show that the copper(II) center is trigonal bipyramidal for the studied complexes. Charge distributions on the donor and acceptor atoms are evaluated by natural population analysis. The charge distribution indicates that the ligands transfer their negative charges to copper(I1) ions during formation of the complexes. Electronic excitation energies of copper(II) complexes are calculated with time dependent density functional theory in gas phase. It is found that the most intense bands at electronic spectra of complexes stem from d(xz), d(yz)-> d(z)(2) or d(x-y)(22), d(xy)-> d(z)(2) transitions.