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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F13%3A00069879" target="_blank" >RIV/00216224:14310/13:00069879 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ic301512c" target="_blank" >http://dx.doi.org/10.1021/ic301512c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ic301512c" target="_blank" >10.1021/ic301512c</a>

Result language
angličtina
Original language name
Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
Original language description
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-Pelissier pseudopotential for platinum, to various neutral complexes including the well-knownchemotherapeutic 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).
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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