ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Semiempirical Study of the Molecular Structure of Cyclic (NPX₂)_n Phosphazenes (n = 2, 3, 4, 5 and X = H, F, Cl)

V. Mora and E. A. Castro

CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C. C. 962, La Plata, Argentina

E-mail: castro@dalton.quimica.unlp.edu.ar, jubert@arnet.com.ar

Received: 8 November 2001

Abstract: The results of a theoretical study of the title compounds on the basis of employing the semiempirical AM1 method are presented. The main features studied are the structural geometrical parameters in order to complement the previous structural analysis made with the molecular mechanics technique. Data are compared with the previous results derived from other methods as well as with available experimental data. The remarkable discrepancies among theoretical values and available experimental data do not allow to state definite conclusions.

Full paper in Portable Document Format: 564a250.pdf

Chemical Papers 56 (4) 250–255 (2002)