Molecular Mechanics Study of the Molecular Structure of Cyclo-(Npx) (N = 2, 3, 4, 5 and X = H, F, Cl) Phosphazenes

The molecular structure of cyclo-(NPX) (n = 2, 3, 4, 5 and X = H, F, Cl) molecules are studied by means of the Molecular Mechanics methodology. The MM+ molecular force field is used to perform the minimization procedure without any restriction. Theoretical molecular conformations are in agreement with experimental findings while bond length and bond angle values are quite satisfactory when compared with available experimental data and other theoretical results. The analysis of the energy component terms allows us to get some insight about the main bonding features. Finally, some possible extensions and future developments of this study are pointed out.

Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0110010

Suggested Citation: Suggested Citation

Mora, Verónica and Mora, V. and Rendtorff, N. and Castro, Eduardo Alberto, Molecular Mechanics Study of the Molecular Structure of Cyclo-(Npx) (N = 2, 3, 4, 5 and X = H, F, Cl) Phosphazenes (October 2001). Science Direct Working Paper No S1574-0331(04)70072-7, Available at SSRN: https://ssrn.com/abstract=2966464