The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies
Subject Areas :محمد چهکندی 1 , Mohammad Reza Meisami 2
1 - گروه شیمی دانشگاه حکیم سبزواری - سبزوار
2 - Dep. of Chemistry, Faculty of Sciences, Hakim Sabzevari University
Keywords: Charge transfer, DFT, Tripodal amine ligands, Copper complexes,
Abstract :
The new anticancer complexes with tripodal ligands formulated [Cu(pmea)Cl] (1), [Cu(pmap)Cl] (2),[Cu(bpdmpz)Cl] (3), [Cu(bdmpzp)Cl] (4), and [Cu(tdmpza)Cl] (5) have been used for calculations at B3LYP/LANL2DZ/6-311+G (d, p) level of density functional theory (DFT). Their CIFs with CCDC (1) 1491458 (2) 1491471, (3) 1558493, (4) 1558493, and (5) 15584496 show that they crystallizes in triclinic, monoclinic, monoclinic, triclinic, and monoclinic systems, respectively. The structural comparison of the mentioned complexes could followed through their physicochemical properties such as, electronic transmission in UV-Visible spectroscopy, chemical shift of metal center NMR, total energy, and frontier molecular orbitals (FMOs) energy. The relation of structure especially ligand electron donating ability with these properties has been discussed. The calculated electronic absorption spectra show electron-transition bands of intra-ligand charge transfer (ILCT) with π → π*, metal to ligand charge transfer (MLCT) with π* → n (d), and ligand to metal charge transfer (LMCT) with π →n(d) and MLCT with * n(d) → π character for 1, 2, 3, 4, and 5 respectively.
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