Theoretical and experimental studies of IR and NMR spectra of gem-2,2-diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclo-triaza-λ5-phosphorine

The vibrational spectra of gem -2,2-diamino-4,4,6,6-tetraphenoxy-1,3,5- cyclo -triaza-λ 5 -phosphorine were studied using density functional theory. Selected vibrational bands were assigned to normal modes on the basis of DFT calculation with the ADF program package. The 1 H and 13 C NMR spectra, the higher order 31 P, 31 P{ 1 H am. (sel.)} and 31 P{ 1 H arom. (sel.)} NMR spectra were measured and the values of 1 J (C,H), 2 J (C,H) and 2 J (P I ,P II ) were found. Nearly the complete spin system (ABB′M 4 X 4 X 4 ′) for the symmetry C 2 was simulated with the gNMR simulation program and the values of 2 J (P I ,H am. ), 4 J (P II ,H am. ), 4 J (P II ,H arom. ), 6 J (P I ,H arom. ) and 6 J (P II ,H′ arom. ) were determined for the first time. The experimental NMR data were also compared with quantum chemical calculation results.