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• W4378804098 endingPage "135875" @default.
• W4378804098 startingPage "135875" @default.
• W4378804098 abstract "Coordination of transition metals with pyrazolines has formed complexes of cobalt(II), nickel(II), copper(II) and zinc(II) utilizing new pyrazoline ligand 3-(2-pyrollyl)-5-(4-bromophenyl)-1-carbomathyl-2-pyrazoline (L). The ligand was synthesized by Micheal addition of chalcone (E)-3-(4-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one with excess 4-methylthio-semicarbazide. The metal complexes were isolated using the thin layer chromatography technique and synthesized and characterized based on elemental analyses (C, H, N, and S), IR, UV-visible spectra, thermal analyses,1H-and13C-NMRspectra, molar conductivity and magnetic susceptibility measurements. The results indicated a tetrahedral geometry around the zinc(II) complex and octahedral environments around the copper(II), nickel(II) and cobalt(II) complexes. The density function theory of 2-pyrazoline, L, and its metal complexes showed agreement in the gap energies between HOMO-LUMO levels. The bond lengths (Zn-S) and (Zn-Cl) were less than ones of Ni-S, Co-S and Cu-S. The density functional theory calculations were used to investigate geometry optimization, natural bond orbital analysis, and molecular electrostatic potential maps of the synthesized ligand and its complexes. Additionally, time-dependent density function theory calculations were performed to study their electronic structures. The effect of those complexes on the neurotransmitter GABA offers potential insights into new therapeutic mechanisms. This method relies on coordination to a heterocyclic molecule like pyrazoline to release the excess metal ions." @default.
• W4378804098 created "2023-06-01" @default.
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• W4378804098 date "2023-10-01" @default.
• W4378804098 modified "2023-09-27" @default.
• W4378804098 title "Design, DFT and molecular doping studies of metal complexes as a neurotransmitter modulator of autism spectrum disease in preschool children" @default.
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• W4378804098 doi "https://doi.org/10.1016/j.molstruc.2023.135875" @default.
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