5.  Conformational Analysis of an Arylazo Phosphate Dimer by Molecular and Quantum Mechanics Approaches

Authors: S. Funar-Timofei, L. Crisan, S. Iliescu,G. Bandur and E. Seclaman


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/ŷmol as criterion to choose an optimized conformation, in case of the Hyperchem program and a RMSD deviation value of 2.0 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

PDF Version

 
 
Issues

Articles in Press
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2016
Volume 61(75), Issue 2, 2016
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2016
Volume 61(75), Issue 1, 2016
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2015
Volume 60(74), Issue 2, 2015
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2015
Volume 60(74), Issue 1, 2015
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2014
Volume 59(73), Issue 2, 2014
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2014
Volume 59(73), Issue 1, 2014
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2013
Volume 58(72), Issue 2, 2013
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2013
Volume 58(72), Issue 1, 2013
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2012
Volume 57(71), Issue 2, 2012
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2012
Volume 57(71), Issue 1, 2012
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2011
Volume 56(70), Issue 2, 2011
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2011
Volume 56(70), Issue 1, 2011
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2010
Volume 55(69), Issue 2, 2010
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2010
Volume 55(69), Issue 1, 2010
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2009
Volume 54(68), Issue 2, 2009
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2009
Volume 54(68), Issue 1, 2009
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2008
Volume 53(67), Issue 1 - 2, 2008
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2007
Volume 52(66), Issue 1 - 2, 2007
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2006
Volume 51(65), Item 1 - 2, 2006
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)


2005
Volume 50(64), Item 1 - 2, 2005
Chem. Bull. `POLITEHNICA` Univ. (Timisoara)



   
 
 
  © 2018 Industrial Chemistry and Environmental Engineering Faculty