Yazarlar

• Büyükgüngör, Orhan(1)
• Demircioǧlu, Zeynep(1)
• Kaya, Afşin Ahmet(1)
• Kaya, Elif Çelenk(1)

• MakaleYayıncıda açık erişim2014Scopus SJRQ4/r/gumushane/15423
  Synthesis, X-ray structural characterization, NLO, MEP, NBO and HOMO-LUMO analysis using DFT study of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate

  Kaya, Afşin Ahmet; Demircioǧlu, Zeynep; Kaya, Elif Çelenk; Büyükgüngör, Orhan

  A single crystal of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O 14Zn, (I) has been obtained. According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by X-ray structure analysis of the current study, which consists of a six-coordinate Zn atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound crystallizes in the monoclinic space group C 2/c with a = 27.9248(18) Å, b = 8.5941(4) Å, c = 14.8344(11) Å, α = 90°, β = 108.651(5), γ = 90°, Z = 4. The molecular structure and geometry were also optimized using the B3LYP density functional theory method employing the 6-31G (d) basis set. Molecular electrostatic potential, frontier molecular orbital analysis, nonlinear optical properties and natural bond analysis for the title molecule are also described from the computational process.

  AtıfScopus12·WoS13·OpenAlex16

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