INVESTIGADORES
RENDTORFF BIRRER Nicolas Maximiliano
artículos
Título:
Molecular Mechanics study of the molecular structure of ciclo-(NPX2)n (n=2,3,4,5 and X=H,F,Cl)
Autor/es:
V. MORA; N. RENDTORFF; E.A. CASTRO
Revista:
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B
Editorial:
Pleiades Publishing
Referencias:
Lugar: Moscú, Rusia; Año: 2001 vol. 20 p. 37 - 41
ISSN:
1990-7931
Resumen:
The molecular structure of cyclo-(NPX2)n (n = 2, 3,4, 5 and X = H, F, Cl) molecules ate studies 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.
