TY - JOUR
T1 - A novel ligand transfer reaction
T2 - transferring an N-3-donor amine ligand from Ni(II) to Cu(II)-structural, spectral, theoretical, and docking studies
AU - Mardani, Zahra
AU - Dorjani, Sima
AU - Moeini, Keyvan
AU - Darroudi, Majid
AU - Carpenter-Warren, Cameron
AU - Slawin, Alexandra M. Z.
AU - Woollins, J. Derek
PY - 2019/9/1
Y1 - 2019/9/1
N2 - Two complexes of N1-(2-aminoethyl)propane-1,3-diamine (AEPD), [Ni(AEPD)2](NO3)2 (1) and [Cu2(μ-Cl)2(AEPD)2](NO3)2·2H2O (2),
are prepared and identified by elemental analysis, Fourier transform
infrared spectroscopy and UV–Vis spectroscopy, and single-crystal X-ray
diffraction (for 2). Spectral and structural data reveal that the AEPD ligand transfers from nickel to copper in the reaction between 1
and copper chloride. All coordination modes of the AEPD-based ligands
are studied by analysis of the Cambridge Structural Database. The nickel
atom in 1 has octahedral geometry (NiN6) while X-ray structure analysis revealed that the copper atom in the binuclear structure of 2 has an elongated square-pyramidal geometry with a CuN3OCl2 environment. In the crystal network of 2,
water molecules and cationic complex units along with the nitrate ions
form different hydrogen bond motifs. The thermodynamic stability of the
compounds and their charge distribution patterns is studied by density
functional theory and natural bond orbital analysis. The ability of AEPD
and its complexes to interact with 10 selected biomacromolecules is
investigated by docking calculations.
AB - Two complexes of N1-(2-aminoethyl)propane-1,3-diamine (AEPD), [Ni(AEPD)2](NO3)2 (1) and [Cu2(μ-Cl)2(AEPD)2](NO3)2·2H2O (2),
are prepared and identified by elemental analysis, Fourier transform
infrared spectroscopy and UV–Vis spectroscopy, and single-crystal X-ray
diffraction (for 2). Spectral and structural data reveal that the AEPD ligand transfers from nickel to copper in the reaction between 1
and copper chloride. All coordination modes of the AEPD-based ligands
are studied by analysis of the Cambridge Structural Database. The nickel
atom in 1 has octahedral geometry (NiN6) while X-ray structure analysis revealed that the copper atom in the binuclear structure of 2 has an elongated square-pyramidal geometry with a CuN3OCl2 environment. In the crystal network of 2,
water molecules and cationic complex units along with the nitrate ions
form different hydrogen bond motifs. The thermodynamic stability of the
compounds and their charge distribution patterns is studied by density
functional theory and natural bond orbital analysis. The ability of AEPD
and its complexes to interact with 10 selected biomacromolecules is
investigated by docking calculations.
KW - Copper
KW - Density functional theory calculations
KW - Docking studies
KW - Ligand transfer
KW - Nickel
U2 - 10.1177/1747519819863134
DO - 10.1177/1747519819863134
M3 - Article
SN - 1747-5198
VL - 43
SP - 330
EP - 339
JO - Journal of Chemical Research
JF - Journal of Chemical Research
IS - 9-10
ER -