Question

Explain Bonding in triphosphazenes?

Answer 1

Answer:

Explanation:

Using standard ab initio methods the electronic structure and optimal geometries of cyclo-(NPX2)3with X  H; F, Cl areinvestigated in various DZP basis sets with different number of polarisation d functions on P atoms. The bonding between porbitals on N and d orbitals on P atoms is symmetry forbidden and out-of-plane p as well as in-plane p0bonds are mediated by porbitals exclusively. Energy variation of molecular orbitals due to our basis sets variation is comparable with that caused bydifferent X substituents. The d functions on P atoms do not correspond to their d orbitals but they are necessary for appropriatedescription of electronic structure and geometry characteristics of the compound. q 2000 Elsevier Science B.V. All rightsreserved.