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  • 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)
Title
  • Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
  • Quantum Chemical Topology Study of the Water-Platinum(II) Interaction (en)
skos:prefLabel
  • Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
  • Quantum Chemical Topology Study of the Water-Platinum(II) Interaction (en)
skos:notation
  • RIV/00216224:14310/13:00069879!RIV14-MSM-14310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • S
http://linked.open...iv/cisloPeriodika
  • 3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 101222
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/13:00069879
http://linked.open...riv/jazykVysledku
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)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [5E7B36F25205]
http://linked.open...i/riv/nazevZdroje
  • Inorganic Chemistry
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 52
http://linked.open...iv/tvurceVysledku
  • Kozelka, Jiří
  • Berges, Jacqueline
  • Fourre, Isabelle
  • Pilme, Julien
http://linked.open...ain/vavai/riv/wos
  • 000314627700012
issn
  • 0020-1669
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/ic301512c
http://localhost/t...ganizacniJednotka
  • 14310
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