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Title : Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis
Author :

WAHYU DITA SAPUTRI (1) Yuniawan Hidayat (2) Prof. Dr. rer. nat. Karna Wijaya, M.Eng. (3) Prof. Dr.rer.nat. Harno Dwi Pranowo, M.Si. (4) Thomas S. Hofer (5)

Date : 1 2019
Keyword : Cu+,Ammonia,Preferential,Solvation,QMCF,NBO Cu+,Ammonia,Preferential,Solvation,QMCF,NBO
Abstract : Structural and dynamical properties of Cu+ in 18.6% aqueous ammonia solution at 298.15?K have been investigated via quantum mechanical charge field molecular dynamics (QMCF MD). The QM region was set to a radius of 6.7?Å to include the first and second solvation shell. The Hartree-Fock (HF) level was applied to calculate the ion-ligand and ligand-ligand interactions in the QM region using the LANL2DZ-ECP basis set for the ion and DZP-Dunning for the ligands. The Cu+N and Cu+O radial distribution functions showed maximum first shell probabilities at distances of 2.23 and 2.30?Å, respectively. Predominantly, four NH3 molecules were found to form a tetrahedral [Cu(NH3)4]+ complex, although the formation of a short-lived intermediate [Cu(NH3)3H2O]+ complex was also observed. The mean residence times of NH3 and H2O ligands in the first solvation shell were estimated as 14.6?ps and 1.3?ps, respectively, reflecting the strong interaction between Cu+ and ammonia as well as the occurrence of rapid water exchange. The vibrational power spectrum of the Cu+N vibration in the first solvation shell revealed a wave number of 252?cm?1 with a corresponding force constant of 43.0?Nm?1. In addition, an NBO analysis was carried out, confirming the strong electrostatic character of the Cu+NH3 and Cu+H2O interaction, and highlighting that the presence of H2O ligands may destabilize the first solvation shell.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
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