³¹P SOLID STATE NUCLEAR MAGNETIC RESONANCE INVESTIGATIONS ON SUBSTITUTED ETHYLMERCAPTOCYCLOTETRAPHOSPHAZENES

Abstract

The present study deals with ³¹P magic angle spinning solid state nuclear magnetic resonance (NMR) investigations on various substituted ethylmercaptocyclotetraphosphazenes. Through analyses of spinning side band intensities the isotropic chemical shifts, the principal values of the magnetic shielding tensor, the span and skew could be determined and interpreted with regard to the different substituents of the compounds. In addition, the crystal structural parameters of N₄P₄Cl₄(SC₂H₅)₄ were determined by X-ray structural analysis. Using these parameters ³¹P NMR chemical shifts and the principal values of the magnetic shielding tensor were calculated by the individual gauged of localized orbitals (IGLO) method.

Key Words:

• Cyclophosphazenes
• Crystal structure
• Solid state nuclear magnetic resonance
• Quantum chemical calculations