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Title : Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics
Author :

Prof. Dr.rer.nat. Harno Dwi Pranowo, M.Si. (1) Dr. Sri Sudiono, S.Si., M.Si. (2) WAHYU DITA SAPUTRI (3) SALSABILA SYANI (4) FAUZI RISTIKASARI (5) Thomas S. Hofer (6)
Date : 1 2020
Keyword : Ir(III),Co(III),QMCF MD Ir(III),Co(III),QMCF MD
Abstract : The solvation properties of Co3+ and Ir3+ in pure liquid ammonia have been investigated via ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. During the simulation time of 20 ps, octa- hedral [Co(NH3)6]3+ and [Ir(NH3)6]3+ complexes were formed in the first solvation shell without the occurance of ligand exchange. The respective average first shell ion distance of Co3+ and Ir3+ were found to be 2.07 and 2.18 Å, respectively. The solvation properties in the first shells of each system are found in excellent agreement with experimental data. A number of ligands were exchanged between the second solvation shell and the bulk phase in both systems along the simulation. The associated mean residence times of NH3 ligands in the second shell are 3.06 and 2.47 ps for Co3+ and Ir3+, respectively.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 Co3+ and Ir3+ in pure liquid ammonia- Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics.pdf
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2 Dita Co3 jurnal_2071490_41b6f19c4e3ad8fd64e62a598fbeb95e.pdf
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3 Dita Co3 jurnal_2071490_41b6f19c4e3ad8fd64e62a598fbeb95e.pdf
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4 Co3+ and Ir3+ in pure liquid ammonia- Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics_1.pdf
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5 Co3+ and Ir3+ in pure liquid ammonia- Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics_2.pdf
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6 Co3+ and Ir3+ in pure liquid ammonia- Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics_3.pdf
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