Pt center dot center dot center dot H Nonclassical Interaction in Water-Dissolved Pt(II) Complexes: Coaction of Electronic Effects with Solvent-Assisted Stabilization

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F16%3A43890599" target="_blank" >RIV/60076658:12310/16:43890599 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12110/16:43890599

Result on the web

<a href="http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b02261" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b02261</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b02261" target="_blank" >10.1021/acs.inorgchem.5b02261</a>

Result language

angličtina

Original language name

Pt center dot center dot center dot H Nonclassical Interaction in Water-Dissolved Pt(II) Complexes: Coaction of Electronic Effects with Solvent-Assisted Stabilization

Original language description

The structure of the hydration shell of cisplatin, cis[Pt(NH3)(2)Cl-2], and its aquated derivatives cis-[Pt(NH3)(2)Cl(H2O)](+), cis-[Pt(NH3)(2)OH(H2O)](+), and cis-[Pt(NH3)(2)(H2O)(2)](2+) were studied by a number of density functional molecular dynamics (DFT-MD) simulations (from 30 to 250 ps) in which Pt(II) complexes were immersed in a periodic box with 72 explicit water molecules. Furthermore, Pt(II) complex-water binding energy curves and full DFT optimizations of dusters derived from the lowest potential energy DFT-MD frames offered a deeper insight into the structure of the first hydration shell and electronic changes connected with the formation of a nonclassical Pt center dot center dot center dot H-O-H (Pt center dot center dot center dot Hw) hydrogen bond (inverse hydration). The probability of a Pt center dot center dot center dot Hw interaction decreases with increasing charge of the platinum complex due to disadvantageous electrostatics. The main stabilization comes from the charge transfer being followed by polarization and dispersion. Ligands form a framework for the network of H-bond interactions between the solvent molecules, which play an important role in the promotion/suppression of the formation of the Pt center dot center dot center dot Hw interactions. In the +2 charged diaqua complex the Pt center dot center dot center dot Hw interaction is still attractive but cannot compete with classical H bonds between solvent molecules. Thus, the formation of a Pt center dot center dot center dot Hw interaction is the result of a suitable solvent H-bonding network and the probability of its incidence decreases with increasing flexibility of the solvent.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

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Volume of the periodical

55

Issue of the periodical within the volume

7

Country of publishing house

US - UNITED STATES

Number of pages

13

Pages from-to

3252-3264

UT code for WoS article

000373550700010

EID of the result in the Scopus database

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