Další formáty:
BibTeX
LaTeX
RIS
@article{1127082,
author = {Kozelka, Jiří and Berges, Jacqueline and Fourre, Isabelle and Pilme, Julien},
article_number = {3},
doi = {http://dx.doi.org/10.1021/ic301512c},
keywords = {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},
language = {eng},
issn = {0020-1669},
journal = {Inorganic Chemistry},
title = {Quantum Chemical Topology Study of the Water-Platinum(II) Interaction},
volume = {52},
year = {2013}
}
TY - JOUR
ID - 1127082
AU - Kozelka, Jiří - Berges, Jacqueline - Fourre, Isabelle - Pilme, Julien
PY - 2013
TI - Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
JF - Inorganic Chemistry
VL - 52
IS - 3
SP - 1217-1227
EP - 1217-1227
PB - American Chemical Society
SN - 00201669
KW - MOLECULAR-DYNAMICS SIMULATIONS
KW - ELECTRON LOCALIZATION FUNCTION
KW - DENSITY-FUNCTIONAL THEORY
KW - AB-INITIO CALCULATIONS
KW - HYDROGEN-BOND DIMERS
KW - PLATINUM(II) COMPLEXES
KW - CRYSTAL-STRUCTURE
KW - AQUEOUS-SOLUTION
KW - PT-II
KW - HYDRATION
N2 - 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-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.
ER -
KOZELKA, Jiří, Jacqueline BERGES, Isabelle FOURRE a Julien PILME. Quantum Chemical Topology Study of the Water-Platinum(II) Interaction. \textit{Inorganic Chemistry}. American Chemical Society, 2013, roč.~52, č.~3, s.~1217-1227. ISSN~0020-1669. Dostupné z: https://dx.doi.org/10.1021/ic301512c.
|
