Crystal structure of trans-dichloroammineglycineplatinum (II) monohydrate trans-[PtNH3(H2NCH2COOH)Cl2]�H2O

Байдина, И. А.; Podberezskaya, N. V.; Krylova, L. F.; Борисов, С. В.

doi:10.1007/bf00747532

Cited by 10 publications

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“…14,15 Particularly interesting are crystal structures of electrically neutral Pt(II) complexes crystallizing with an axial water molecule, such as cis-[PtBr 2 (N-Gly) 2 ]•H 2 O 16 or trans-[PtCl 2 (NH 3 )N-Gly]•H 2 O. 17 For uncharged Pt(II) complexes interacting with an axial water molecule, MP2 calculations indicated an "H-ahead" approach, where H 2 O forms with Pt(II) a non-conventional hydrogen bond. 6,7 For trans-[Pt-(OH) 2 (NH 3 )(gly-N)]•H 2 O, we recently proved the existence of the O−H•••Pt hydrogen-bonding using neutron diffraction.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

et al. 2013

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The "inverse hydration" of neutral complexes of Pt(II) by an axial water molecule, whose one OH-bond is oriented toward Pt, has been the subject of recent works, theoretical as well as experimental. To study the influence of the ligands on this non-conventional H-bond, we extend here our previous energy calculations, using the second-order Moeller-Plesset perturbation theory (MP2) method together with the Dolg-Pélissier pseudopotential for platinum, to various neutral complexes including the well-known chemotherapeutic agent "cisplatin". The stabilization energy, depending on the nature and the configuration of platinum ligands, is dominated by the same important dispersive component, for all the investigated complexes. For a further characterization of this particular H-bond, we used the atoms in molecules theory (AIM) and the topological analysis of the electron localization function (ELF). The charge transfer occurring from the complex to the water molecule and the Laplacian of the density at the bond critical point between water and Pt are identified as interesting AIM descriptors of this non-conventional H-bond. Beyond this AIM analysis, we show that the polarization of the ELF bonding O-H basin involved in the non-conventional H-bond is enhanced during the approach of the water molecule to the Pt complexes. When the water medium, treated in an implicit solvation model, is taken into account, the interaction energies become independent on the nature and configuration of platinum ligands. However, the topological descriptors remain qualitatively unchanged.

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Section: Introductionmentioning

confidence: 99%

Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

et al. 2013

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“…Using single-crystal low-temperature (20 K) neutron diffraction, we have re-determined the structure of trans-[PtCl 2 (NH 3 )(N-glycine)]·H 2 O (1·H 2 O), for which a previous X-ray diffraction study indicated that the O atom of the water molecule occupies an axial position 3.52 away from the Pt atom. [14] Neutron diffraction [15] allowed the accurate localization of H atoms and showed that the water molecule is indeed involved in a hydrogen bond to platinum. Although water-to-metal hydrogen bonding has been suggested to exist previously, [16] this is the first unambiguous structural evidence for nonconventional hydrogen bonding between a water molecule and a metal center.…”

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confidence: 99%

Dispersion‐Driven Hydrogen Bonding: Predicted Hydrogen Bond between Water and Platinum(II) Identified by Neutron Diffraction

et al. 2010

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An alternative to classical? In square‐planar d8 complexes the metal ion can interact with axial H2O molecules either as a Lewis acid or as a Lewis base. Ab initio calculations predicted that uncharged PtII complexes form a hydrogen‐bond‐like interaction with H2O, in which PtII acts as a Lewis base. Such a nonclassical OH⋅⋅⋅Pt hydrogen bond has now been identified in crystals of trans‐[PtCl2(NH3)(N‐glycine)]⋅H2O by neutron diffraction.

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“…In order to experimentally validate the formation of a Co + --H linkage, a neutron diffraction technique must be used, as has recently been demonstrated in the case of the trans-[PtCl 2 -(NH 3 )(N-glycine)]•H 2 O complex. An early X-ray study 44 on this complex predicted that the axial H 2 O ligand interacted with the Pt 2+ center through its O end (Pt 2+ −O = 3.52 Å), but a recent low temperature (20 K) neutron diffraction study 21 led to the precise description of hydrogens and illustrated that the axial H 2 O ligand was rather H-bonded with the Pt 2+ ion (Pt 2+ --H = 2.89 Å). We hope that our computational attempt would inspire an analogous neutron diffraction analysis of MetH-bound Co 2+ Cbx and Co + Cbx that would experimentally confirm the existence of a Co + --H interaction.…”

Section: ■ Introductionmentioning

confidence: 99%

Co²⁺/Co⁺Redox Tuning in Methyltransferases Induced by a Conformational Change at the Axial Ligand

Kumar

Hirao

et al. 2012

Inorg. Chem.

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Density functional theory and quantum mechanics/molecular mechanics computations predict cob(I)alamin (Co(+)Cbx), a universal B(12) intermediate state, to be a pentacoordinated square pyramidal complex, which is different from the most widely accepted viewpoint of its tetracoordinated square planar geometry. The square pyramidality of Co(+)Cbx is inspired by the fact that a Co(+) ion, which has a dominant d(8) electronic configuration, forms a distinctive Co(+)--H interaction because of the availability of appropriately oriented filled d orbitals. This uniquely H-bonded Co(+)Cbx may have catalytic relevance in the context of thermodynamically uphill Co(2+)/Co(+) reduction that constitutes an essential component in a large variety of methyltransferases.

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Crystal structure of trans-dichloroammineglycineplatinum (II) monohydrate trans-[PtNH3(H2NCH2COOH)Cl2]�H2O

Cited by 10 publications

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Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

Dispersion‐Driven Hydrogen Bonding: Predicted Hydrogen Bond between Water and Platinum(II) Identified by Neutron Diffraction

Co²⁺/Co⁺Redox Tuning in Methyltransferases Induced by a Conformational Change at the Axial Ligand

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Crystal structure of trans-dichloroammineglycineplatinum (II) monohydrate trans-[PtNH3(H2NCH2COOH)Cl2]�H2O

Cited by 10 publications

References 0 publications

Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

Dispersion‐Driven Hydrogen Bonding: Predicted Hydrogen Bond between Water and Platinum(II) Identified by Neutron Diffraction

Co2+/Co+Redox Tuning in Methyltransferases Induced by a Conformational Change at the Axial Ligand

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Co²⁺/Co⁺Redox Tuning in Methyltransferases Induced by a Conformational Change at the Axial Ligand