Bonding and optical properties of spirocyclic-phosphazene derivatives. A DFT approach

Abstract

, within the NBO analysis revealed clear differences between the cyclic-phosphazene arrays. The EDA-NOCV showed that the ligand-phosphazene charge transfer is stronger in phosphazene with amine substituents (4c), which is due to the donor character of the substituent over the phenyl ring. The NBO analysis confirmed either the inflow or outflow of charge due to the influence of the electron donor or electron withdrawing groups.