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

Abstract

The vibrational spectra of gem-2,2-diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclo-triaza-λ5-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 1H and 13C NMR spectra, the higher order 31P, 31P{1Ham.(sel.)} and 31P{1Harom.(sel.)} NMR spectra were measured and the values of 1J(C,H), 2J(C,H) and 2J(PI,PII) were found. Nearly the complete spin system (ABB′M4X4X4′) for the symmetry C2 was simulated with the gNMR simulation program and the values of 2J(PI,Ham.), 4J(PII,Ham.), 4J(PII,Harom.), 6J(PI,Harom.) and 6J(PII,H′arom.) were determined for the first time. The experimental NMR data were also compared with quantum chemical calculation results.