STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS

STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS

Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by...

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Main Authors: Ponco Iswanto, Ria Armunanto, Harno D. Pranowo
Format: Article
Language:English
Published: Universitas Gadjah Mada 2010-12-01
Series:Indonesian Journal of Chemistry
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/21442
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spelling doaj-92fc9b60fa4446a6a25913e6fb5e5b652020-11-24T21:52:37ZengUniversitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-12-0110335235610.22146/ijc.2144214540STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONSPonco Iswanto0Ria Armunanto1Harno D. Pranowo2Chemistry Department, Faculty of Science and Engineering, Universitas Jenderal Soedirman, Karangwangkal, Purwokerto 53123Austrian-Indonesian Centre for Computational Chemistry (AIC), Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281Austrian-Indonesian Centre for Computational Chemistry (AIC), Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir3+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 Å. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir3+ ion hydration in the first hydration shell has octahedral structure.https://jurnal.ugm.ac.id/ijc/article/view/21442
collection DOAJ
language English
format Article
sources DOAJ
author Ponco Iswanto
Ria Armunanto
Harno D. Pranowo
spellingShingle Ponco Iswanto
Ria Armunanto
Harno D. Pranowo
STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
Indonesian Journal of Chemistry
author_facet Ponco Iswanto
Ria Armunanto
Harno D. Pranowo
author_sort Ponco Iswanto
title STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
title_short STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
title_full STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
title_fullStr STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
title_full_unstemmed STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
title_sort structure of iridium(iii) hydration based on ab initio quantum mechanical charge field molecular dynamics simulations
publisher Universitas Gadjah Mada
series Indonesian Journal of Chemistry
issn 1411-9420
2460-1578
publishDate 2010-12-01
description Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir3+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 Å. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir3+ ion hydration in the first hydration shell has octahedral structure.
url https://jurnal.ugm.ac.id/ijc/article/view/21442
work_keys_str_mv AT poncoiswanto structureofiridiumiiihydrationbasedonabinitioquantummechanicalchargefieldmoleculardynamicssimulations
AT riaarmunanto structureofiridiumiiihydrationbasedonabinitioquantummechanicalchargefieldmoleculardynamicssimulations
AT harnodpranowo structureofiridiumiiihydrationbasedonabinitioquantummechanicalchargefieldmoleculardynamicssimulations
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