Computational simulations of hydrolysis of phosphazene oligomer utilizing atom-centered density matrix propagation
Article first published online: 23 APR 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 1, pages 63–70, 5 January 2013
How to Cite
Kroger, J. L., Fried, J. R. and Skelton, A. A. (2013), Computational simulations of hydrolysis of phosphazene oligomer utilizing atom-centered density matrix propagation. Int. J. Quantum Chem., 113: 63–70. doi: 10.1002/qua.24137
- Issue published online: 22 NOV 2012
- Article first published online: 23 APR 2012
- Manuscript Accepted: 19 MAR 2012
- Manuscript Revised: 1 MAR 2012
- Manuscript Received: 12 DEC 2011
- National Science Foundation (NSF)
- Integrative Graduate Education and Research Traineeship (IGERT)
- Program in Bio-Applications of Membrane Science and Technology. Grant Number: IGERT #0333377
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.