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rdf:type
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Description
| - The %22inverse hydration%22 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-known chemotherapeutic agent %22cisplatin%22. 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 %22inverse hydration%22 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-known chemotherapeutic agent %22cisplatin%22. 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). (en)
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Title
| - Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
- Quantum Chemical Topology Study of the Water-Platinum(II) Interaction (en)
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skos:prefLabel
| - Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
- Quantum Chemical Topology Study of the Water-Platinum(II) Interaction (en)
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skos:notation
| - RIV/00216224:14310/13:00069879!RIV14-MSM-14310___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/00216224:14310/13:00069879
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - MOLECULAR-DYNAMICS SIMULATIONS; ELECTRON LOCALIZATION FUNCTION; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATIONS; HYDROGEN-BOND DIMERS; PLATINUM(II) COMPLEXES; CRYSTAL-STRUCTURE; AQUEOUS-SOLUTION; PT-II; HYDRATION (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Kozelka, Jiří
- Berges, Jacqueline
- Fourre, Isabelle
- Pilme, Julien
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http://linked.open...ain/vavai/riv/wos
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issn
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number of pages
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http://bibframe.org/vocab/doi
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http://localhost/t...ganizacniJednotka
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