Abstract:
The phosphorous, halogen and nitrogen-containing polymers have excellent thermal stability and good flame
retardant properties. In this paper the structure of a diarylazo phosphate was simulated by molecular mechanics methods
using the MM+, AMBER and MMFF94s force fields included in the Hyperchem, respectively Omega software. Structures
of minimum energy were generated using the RMS gradient value of 0.01 kcal/Å·mol as criterion to choose an optimized
conformation, in case of the Hyperchem program and a RMSD deviation value of 2.0 Å for the duplicate removal, in case
of the Omega software. The conformations of minimum energy obtained by Omega were further minimized by the
semiempirical RM1 method included in the MOPAC 2009 software. Structural dimer features which characterize the most
stable energetically conformations obtained by molecular and quantum mechanics methods were compared, yielding a
unified dimer structure.
Keywords:
arylazo phosphate; conformational analysis; Hyperchem; Omega; MOPAC 2009
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