Structural and theoretical investigations of the Rh(III) and Co(III) complexes containing symmetrical edta-type ligands with mixed carboxylate and diamine rings: Quantum-mechanical/NBO insight into stability of geometrical isomers

New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry

“…All DFT calculations are in agreement with each other. The total energy difference between trans(O5) and trans(O5O6) isomer is beyond boundary energy we reported in our previous work 10 therefore, the absence of trans(O5O6) isomer in the synthesis was expected. We use the same levels of theories for the LFDFT calculation of excited states.…”

“…The Rh-ligand bond distances and angles (TABLE S-II, supplementary) are comparable with the corresponding ones of analogous complexes. [10][11][12][13] The ethylenediamine E ring is in a twisted conformation. The puckering parameters are q2 = 0.452(2) Å and φ2 = 266.6(2)°.…”

“…8,9 The rhodium(III) and its complexes with EDTA-type ligands have been extensively investigated for many decades. [10][11][12][13][14] When it comes to the ED3AP ligand (ethylenediamine-N,N,N'-triacetato-N'-3-propionato anion), one cannot say that it is thoroughly investigated. The unsymmetrical hexadentate ED3AP ligand can form two geometrical isomers depending on the position of the six-membered chelate rings: trans(O5) and trans(O5O6) (Fig.…”

Synthesis, characterization, HSA/DNA interactions and antitumor activity of new [Ru(η6-p-cymene)Cl2(L)] complexes

“…Molecular docking of ligands and corresponding ruthenium(II) complexes was simulated to either three-dimensional X-ray structure of human serum albumin (HSA), PDB (Protein Data Bank) code 1HK1 [60] and 1O9X [61] or to the double-stranded (ds) dodecamer sequence of 5'-d(CCTCTG*GTCTCC)-3'*5'-d(GGAGACCAGAGG)-3' the three-dimensional X-ray structures of Lippard's DNA duplex (PDB code 1AIO) [62]. Docking processes were carried out using AutoDock 4.2.6 [63] and AutoDock Vina [64] software equipped with the graphical user interface (GUI) Auto-DockTools (ADT 1.5.6rc3) [63].…”