جهت دسترسی به کاربرگه ی زیر، از این لینک استفاده کنید. http://dl.pgu.ac.ir/handle/10023/1754
Title: Structure and stability of aquotetrafluorouranyl(VI) in the solid state - Density functional study of [UO2F4(H2O)][NMe4]2·2H2O1,2
Keywords: Uranyl complexes;Density functional computations;Molecular dynamics;Simulations;Counterion effects;Initio molecular-dynamics;Water-exchange mechanism;Aqueous uranyl(vi) ion;AB-initio;Practical tool;Complexes;Energy;Pseudopotentials;Energetics;QD Chemistry;QD
Issue Date:  99
Description: Periodic density functional computations have been performed for solid [UO2F4(H2O)][NMe4]2·2H(2)O at the BLYP level. A model with disordered fluoro and aquo ligands in the uranyl anion is significantly lower in energy than one with a symmetrical assignment of these sites, which was favored in the original X-ray crystallography study. According to optimized energies and Car-Parrinello molecular dynamics (CPMD) simulations, the [UO2F4(H2O)]2- ion in the solid is stable with respect to loss of the coordinated water molecule. In contrast, CPMD simulations had found this ligand to be unbound in aqueous solution. The role of the counterions in stabilizing the higher coordination number in the crystal is discussed.;Postprint;Peer reviewed
URI: http://dx.doi.org/10.1139/V08-182
Other Identifiers: Buehl , M 2009 , ' Structure and stability of aquotetrafluorouranyl(VI) in the solid state - Density functional study of [UO 2 F 4 (H 2 O)][NMe 4 ] 2 ·2H 2 O 1,2 ' Canadian Journal of Chemistry , vol 87 , no. 7 , pp. 818-823 . DOI: 10.1139/V08-182
0008-4042
PURE: 5311017
PURE UUID: 2e3c5567-69ef-4911-acd7-6dda043529f2
WOS: 000267877700007
Type Of Material: OTHER
Appears in Collections:Chemistry (School of)

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