A quantum mechanical charge field molecular dynamics (QMCF MD) study of AsO in water was carried out to gain insight into its conversion from the hydrated anion resulting in OH(-) ions and HAsO, which occurs on the scale of a few hundred femtoseconds. The OH(-) ion undergoes further proton exchange with water molecules, while HAsO is a stable species.
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Deciphering Structural and Dynamical Properties of Hydrated Cobalt Porphyrins via Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
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Third World Center for Science and Technology, H.E.J. Research Institute of Chemistry International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, Pakistan.
Article Synopsis
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Cu in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics.
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Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck, Austria.
The impact of solvent flexibility and electron correlation on the simulation results of Cu in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To achieve this, three different simulation systems were considered in this study, namely Cu in rigid and flexible ammonia at Hartree-Fock (HF) level of theory, as well as resolution of identity second order Møller-Plesset (MP2) perturbation theory in the rigid body case. In all cases, a stable octahedral [Cu(NH ) ] complex subject to dynamic Jahn-Teller distortions without the occurrence of ligand exchange was observed.
View Article and Find Full Text PDFHydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study.
J Phys Chem B
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Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry , University of Innsbruck, Innrain 80-82 , A-6020 Innsbruck , Austria.
To the best of our knowledge, the current study based on ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) is the first to explore the difference in the hydration behavior between Mn(II)- and Mg(II)-associated porphyrins (Mn(II)-POR and Mg(II)-POR) in aqueous solution. The simulation study highlights similar and dissimilar characteristics of the structural, dynamical, and thermodynamical properties of these closely related metals bound to porphyrins in aqueous solution. The structural analysis is based on radial and angular distribution functions, coordination number distributions, and angular-radial distributions.
View Article and Find Full Text PDFHydration of iron-porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study.
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H.E.J. Research Institute of Chemistry International Center for Chemical and Biological Sciences University of Karachi, Karachi-75270, Pakistan.
The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe-P and Fe-P in water to evaluate their structural, dynamical and energetic properties. Based on the structural data, it was found that Fe-P accommodates one water molecule in the first coordination sphere of the Fe ion including the four nitrogen atoms of the porphyrin system coordinating with central metal species. On the other hand, two water molecules were coordinated to Fe-P, thus forming a hexa-coordinated species.
View Article and Find Full Text PDFStructure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS.
Dalton Trans
January 2015
Department of Chemistry and Biotechnology, Swedish University of Agricultural Sciences, P.O. Box 7015, SE-750 07 Uppsala, Sweden.
Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) has been applied in conjunction with experimental large angle X-ray scattering (LAXS) and EXAFS measurements to study structure and dynamics of the hydrated oxo chloro anions chlorite, ClO2(-), chlorate, ClO3(-), and perchlorate, ClO4(-). In addition, the structures of the hydrated hypochlorite, ClO(-), bromate, BrO3(-), iodate, IO3(-) and metaperiodate, IO4(-), ions have been determined in aqueous solution by means of LAXS. The structures of the bromate, metaperiodate, and orthoperiodate, H2IO6(3-), ions have been determined by EXAFS as solid sodium salts and in aqueous solution as well.
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