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Computational simulations of hydrolysis of phosphazene oligomer utilizing atom-centered density matrix propagation

Authors

  • Jessica L. Kroger,

    1. Department of Chemical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221-0012
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  • Joel R. Fried,

    Corresponding author
    1. Department of Chemical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221-0012
    2. Department of Chemical and Materials Engineering, University of Dayton, 300 College Park, Dayton, OH 45469-0240
    • Department of Chemical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221-0012
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  • Adam A. Skelton

    1. Department of Chemical and Materials Engineering, University of Dayton, 300 College Park, Dayton, OH 45469-0240
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Abstract

Density functional theory (DFT) calculations, including the ab initio molecular dynamics method, atom-centered density matrix propagation (ADMP), were used to investigate the hydrolysis reaction of a dichlorophosphazene trimer. The model trimer, intermediate structures and the product of the first step of hydrolysis, were optimized using DFT with the B3LYP density functional, followed by a 600 fs ADMP simulation. Natural bond order analysis (NBO) was used to determine atomic charges and occupancy of the bond orbitals and the lone pair orbitals of the molecule at various points along the simulation pathway. The simulation successfully shows dissociation of the trimer backbone into two distinct product molecules, shown through both increasing separation of the product units and through the more thorough NBO analysis of the bond orbitals. © 2012 Wiley Periodicals, Inc.

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