Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

David Semrouni William C. Isley Carine Clavaguera 1 Jean-Pierre Dognon 2 Christopher J. Cramer Laura Gagliardi
1 DCMR - Laboratoire des mécanismes réactionnels
2 LCCEf - Laboratoire de Chimie de Coordination des Eléments f (LCF)
Abstract : We extend the AMOEBA polarizable molecular mechanics force field to the Fe2+ cation in its singlet, triplet, and quintet spin states. Required parameters are obtained either directly from first principles calculations or optimized so as to reproduce corresponding interaction energy components in a hexaaquo environment derived from quantum mechanical energy decomposition analyses. We assess the importance of the damping of point-dipole polarization at short distance as well as the influence of charge-transfer for metal-water interactions in hydrated Fe2+; this analysis informs the selection of model systems employed for parametrization. We validate our final Fe2+ model through comparison of molecular dynamics (MD) simulations to available experimental data for aqueous ferrous ion in its quintet electronic ground state.
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Journal articles
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https://hal-polytechnique.archives-ouvertes.fr/hal-00880166
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Submitted on : Tuesday, November 5, 2013 - 3:56:10 PM
Last modification on : Monday, April 29, 2019 - 9:32:24 AM

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David Semrouni, William C. Isley, Carine Clavaguera, Jean-Pierre Dognon, Christopher J. Cramer, et al.. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+. Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (7), pp.3062. ⟨10.1021/ct400237r⟩. ⟨hal-00880166⟩

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