Conformational analysis of phosphorus polymers with flame retardant property

The phosphorous, halogen and nitrogen-containing polymers have excellent thermal stability and good flame retardant properties. In this paper the monomer structure of 4-(l, 1,1,3,3,3- hexafluoro-2 -phenylpropan-2 -yl)phenyl diphenyl phosphate was simulated by molecular mechanics calculations using t...

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Bibliographic Details
Main Authors: Funar-Timofei Simona
Iliescu Smaranda
Corporate Author: International Symposium on Analytical and Environmental Problems (17.) (2011) (Szeged)
Format: Book part
Published: SZAB Szeged 2012
Series:Proceedings of the International Symposium on Analytical and Environmental Problems 17
Kulcsszavak:Analitikai kémia
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Online Access:http://acta.bibl.u-szeged.hu/76399
Description
Summary:The phosphorous, halogen and nitrogen-containing polymers have excellent thermal stability and good flame retardant properties. In this paper the monomer structure of 4-(l, 1,1,3,3,3- hexafluoro-2 -phenylpropan-2 -yl)phenyl diphenyl phosphate was simulated by molecular mechanics calculations using the MMFF94s force field included in the Omega software. The conformations thus obtained were further minimized by the semiempirical RM1 method included in the MOP AC 2009 software The Omega conformation of minimum energy was energy optimized by the Hartree-Fock Self-Consistend Field (RHF) method, in order to obtain a stable structure. Structural compound features which characterize the most stable energetically conformations obtained by molecular mechanics and quantum chemical methods were compared with experimental data, yielding a unified structure.
Physical Description:100-103
ISBN:978-963-315-066-5