THEORETICAL AND EXPERIMENTAL STUDIES OF IR AND NMR SPECTRA OF gem-2,2-DIAMINO-4,4,6,6-TETRAPHENOXY-1,3,5-cyclo-TRIAZA-[lamda]^sup 5^-PHOSPHORINE

摘要

The vibrational spectra of gem-2,2-diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclo-triaza-λ^sup 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 ^sup 1^H and ^sup 13^C NMR spectra, the higher order ^sup 31^P, ^sup 31^P{^sup 1^H^sub am.^(sel.)} and ^sup 31^P{^sup 1^H^sub arom.^(sel.)} NMR spectra were measured and the values of ^sup 1^J(C,H), ^sup 2^J(C,H) and ^sup 2^J(P^sub I^,P^sub II^) were found. Nearly the complete spin system (ABB'M^sub 4^X^sub 4^X^sub 4^') for the symmetry C^sub 2^ was simulated with the gNMR simulation program and the values of ^sup 2^J(P^sub I^,H^sub am.^), ^sup 4^J(P^sub II^,H^sub am.^), ^sup 4^J(P^sup II^,H^sup arom.^), ^sup 6^J(P^sub I^,H^sub arom.^) and ^sup 6^J(P^sub II^,H'^sub arom.^) were determined for the first time. The experimental NMR data were also compared with quantum chemical calculation results. [PUBLICATION ABSTRACT]