The platinum complexes with histamine: Pt(II)(Hist)Cl2, Pt(II)(Iodo-Hist)Cl2 and Pt(IV)(Hist)2Cl2

Ozimiński, Wojciech P.; Garnuszek, Piotr; Bednarek, Elżbieta; Dobrowolski, Jan Cz.

doi:10.1016/j.ica.2006.10.004

Cited by 23 publications

(11 citation statements)

References 94 publications

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“…It has already been shown that calculations performed at the DFT level give a reasonable description of the structural features of platinum(II) complexes with thiourea [25]. In addition, when structures of the Pt(II) and Pt(IV) complexes with histamine were simulated by using over 20 DFT functionals, the X-ray and theoretical results were sufficiently consistent for three of them, including the MPW1PW91 functional applied in this study [26].…”

Section: Quantum Calculationssupporting

confidence: 58%

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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Section: Quantum Calculationssupporting

confidence: 58%

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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“…Oziminski et al [7] have calculated the structure and the vibrational and NMR spectra of new Pt(II) and Pt(IV) complexes with histamine and iodohistamine with more than 20 DFT functionals with different basis sets. They compared the results with the experimental data.…”

mentioning

confidence: 99%

DFT study of the structure and spectral behavior of new pt(II) complexes with 5‐methyl‐5(4‐pyridyl)hydantoin

Bakalova

Varbanov

Stanchev

et al. 2008

Int J of Quantum Chemistry

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Platinum complexes are a great interest of study, because of the antitumor activity and the clinical use of some of them in the recent anticancer chemotherapy. In many cases, computational studies can be very useful for predicting the structure and some physicochemical properties of metal complexes. Theoretical calculations can also be used for the rational design of new complexes with optimal ratio: antitumor activity/toxicity. The geometry of three new Pt(II) complexes with general formula cis-[PtL 2 X 2 ] (where L is 5-methyl-5(4-pyridyl)hydantoin and X ϭ Cl) and of the free organic ligand were optimized using the hybrid DFT method B3LYP with LAN2DZ basis sets. The results were in very good correlation with the data of similar compounds from the literature. The same DFT method was used for the study of their spectral behavior, by reproducing their IR and Raman spectra and comparing them with experimental data. In addition, the distribution of charges by ESP analysis was calculated.

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“…The SDD pseudo-potential and basis set [29], that is, the energy-adjusted Stuttgart-Dresden effective core potential together with the [6s5p3d1f] valence basis, was employed on the metal atoms, and the 6-31G** basis set [30,31] was used for the remaining atoms. Some previous theoretical studies [32][33][34] show that the density functional/SDD basis set combination can reproduce the geometries of transition metal complexes with reasonable accuracy. Natural bond orbital (NBO) analyses [35] were performed subsequently at the same level of theory on each optimized structure.…”

Section: Methodsmentioning

confidence: 95%

A screened hybrid density functional study on energetic complexes: Cobalt, nickel and copper carbohydrazide perchlorates

Huang

Zhang

et al. 2010

Journal of Hazardous Materials

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The platinum complexes with histamine: Pt(II)(Hist)Cl2, Pt(II)(Iodo-Hist)Cl2 and Pt(IV)(Hist)2Cl2

Cited by 23 publications

References 94 publications

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

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

DFT study of the structure and spectral behavior of new pt(II) complexes with 5‐methyl‐5(4‐pyridyl)hydantoin

A screened hybrid density functional study on energetic complexes: Cobalt, nickel and copper carbohydrazide perchlorates

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