STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
2010 ◽
Vol 10
(3)
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pp. 352-356
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Keyword(s):
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.
2019 ◽
Vol 91
(10)
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pp. 1553-1565
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2009 ◽
Vol 113
(13)
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pp. 4372-4378
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Keyword(s):
2008 ◽
Vol 112
(38)
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pp. 12032-12037
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2014 ◽
Vol 16
(47)
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pp. 26075-26083
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Keyword(s):
2011 ◽
Vol 115
(43)
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pp. 12527-12536
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Keyword(s):
2017 ◽
Vol 19
(45)
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pp. 30822-30833
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2008 ◽
Vol 112
(37)
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pp. 11726-11733
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2013 ◽
Vol 139
(1)
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pp. 014503
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