Experimental and quantum chemical studies of structure and vibrational spectra of platinum(II) and palladium(II) thiourea chlorides

Fuks, L.; Sadlej-Sosnowska, Nina; Samochocka, K.; Starosta, Wojciech

doi:10.1016/j.molstruc.2005.01.008

Cited by 27 publications

(16 citation statements)

References 26 publications

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“…In the following, these conformers are referred to as OOOO, IOOO, IIOO and IOIO with respect to the flipflop orientation of the thiourea ligands as shown in Figure 1. Although most of these conformers have been re-ported individually as part of studies focusing on other topics, [22,23,24] we will show in the present study that all four possible conformers of the [Pt(TU) 4 ] 2+ unit can be realized by systematic tuning of the molecular structure by the hydrogen-bonding ability of the inorganic counter anion exclusively, without the need of organic substances or additional solvent species as frame works. As part of our interest in the synthesis, structure and reactivity of coordination complexes of Pd II and SiF 6 2-(n = 1), in an attempt to gain information on [a] X = center of least square plane through the four coordinating sulfur atoms.…”

Section: Introductionmentioning

confidence: 71%

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)₄]²⁺

et al. 2007

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Four different limiting molecular conformations are possible for the homoleptic square‐planar complex tetrakis(thiourea)platinum(II) depending on the up‐down orientation of the four thiourea (TU) ligands with respect to the PtS4 plane. The realization of all four possible conformers can be achieved by a systematic variation of the counter anion making use of their individual hydrogen bonding ability. In total, the molecular and crystal structures of seven tetrakis(thiourea)platinum(II) complexes were determined by X‐ray diffraction. These are: [Pt(TU)4]Cl2, [Pt(TU)4]I2, [Pt(TU)4](CF3SO3)2, [Pt(TU)4](BPh4)2, [Pt(TU)4](ClO4)2, [Pt(TU)4]SiF6·0.25H2O and [Pt(TU)4]S2O6. In all cases thiourea is coordinated by the sulfur atom and the two amino groups are not involved in the complex formation. The four independent Pt–S distances do not differ significantly from each other with an average value of 2.324(3) Å. The coordination geometry around the platinum center is distorted square‐planar. The orientation of the four TU groups in [Pt(TU)4]2+ depends on the molecular packing forces and hydrogen bonding ability of the counter anion. Hydrogen bonds of the type N–H···X (X = Cl–, I–, F–, O and S) are observed.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)

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Section: Introductionmentioning

confidence: 71%

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)₄]²⁺

et al. 2007

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“…The ground state of the neutral complexes was a closed-shell singlet because large ligand field values lead to low-spin d 8 complexes of platinum(II) having tetracoordinated planar geometry [23]. The geometry optimizations of the ligands and their complexes were performed with the MPW1PW91 functional and LanL2DZ basis set, taking into account relativistic effects [24].…”

Section: Quantum Calculationsmentioning

confidence: 99%

Platinum(II) complexes with thiourea derivatives containing oxygen, sulfur or selenium in a heterocyclic ring: computational studies and cytotoxic properties

Fuks

Anuszewska

Kruszewska

et al. 2010

Transition Met Chem

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Platinum(II) complexes with 1-(2-oxolanylmethyl)-2-thiourea, 1-(2-thiolanylmethyl)-2-thiourea and 1-(2-selenolanylmethyl)-2-thiourea were synthesized in order to compare their cytotoxic activities with those of the free thioureas. Their equilibrium geometries and bonding energies in the gas phase and in solution were calculated using density functional theory at the MPW1PW/LanL2DZ level. The IR spectra of the complexes and their free ligands were compared. Stability of the complexes in 0.9% saline aqueous solution was tested by means of HPLC. The cytotoxic activities of the species against five human cell lines were evaluated, as well as the antimicrobial activities against twelve bacterial strains.

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“…For DFT calculations the MPW1PW functional was selected for the present calculations because of reports that it generated geometric parameters for the transition metal complexes reproducing experimental data sufficiently well [21][22][23][24]. It was clearly superior to seven other functionals and to the MP2 method [21].…”

Section: Computational Detailsmentioning

confidence: 99%

Tricarbonyltechnetium(I) and tricarbonylrhenium(I) complexed with N-methyl-2-pyridinecarboxyamide as potential radiopharmaceuticals: a computational study

2010

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The electronic and thermodynamic properties of the '2 ? 1' tricarbonyltechnetium(I) and -rhenium(I) mixed ligand complexes with N-methylpyridine-2-carboxyamide (MPCA) as a bidentate ligand and chloride, water, or tert-butyl-3-isocyanopropanoate (BCP), were investigated within the framework of Density Functional Theory. The atomic charges of all complexes, polarization of the CO groups, as well as the effect of transfer of p-electron density between the ligands through the metal were calculated and compared. The free energies of the reaction of formation of the isocyanide complexes in aqueous solution were calculated based on calculated total free energies in aqueous solution of the products and the substrates. The dissociation energies of the complexes were also determined in order to rationalize the experimentally observed higher resistance of the rhenium compared to the technetium complexes in the challenge experiments with the standard sulfur-containing amino acids.

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Experimental and quantum chemical studies of structure and vibrational spectra of platinum(II) and palladium(II) thiourea chlorides

Cited by 27 publications

References 26 publications

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)₄]²⁺

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)₄]²⁺

Platinum(II) complexes with thiourea derivatives containing oxygen, sulfur or selenium in a heterocyclic ring: computational studies and cytotoxic properties

Tricarbonyltechnetium(I) and tricarbonylrhenium(I) complexed with N-methyl-2-pyridinecarboxyamide as potential radiopharmaceuticals: a computational study

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Experimental and quantum chemical studies of structure and vibrational spectra of platinum(II) and palladium(II) thiourea chlorides

Cited by 27 publications

References 26 publications

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)4]2+

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)4]2+

Platinum(II) complexes with thiourea derivatives containing oxygen, sulfur or selenium in a heterocyclic ring: computational studies and cytotoxic properties

Tricarbonyltechnetium(I) and tricarbonylrhenium(I) complexed with N-methyl-2-pyridinecarboxyamide as potential radiopharmaceuticals: a computational study

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Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)₄]²⁺

Systematic Counterion Tuning of the Solid‐State Structure of [Pt(thiourea)₄]²⁺