THEORETICAL AND EXPERIMENTAL STUDIES OF IR AND NMR SPECTRA OF gem-2,2-DIAMINO-4,4,6,6-TETRAPHENOXY-1,3,5-cyclo-TRIAZA-lambda5-PHOSPHORINE

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Title in English THEORETICAL AND EXPERIMENTAL STUDIES OF IR AND NMR SPECTRA OF gem-2,2-DIAMINO-4,4,6,6-TETRAPHENOXY- 1,3,5-cyclo-TRIAZA-lambda5-PHOSPHORINE
Authors

DASTYCHOVÁ Lenka DASTYCH Dalibor KUBÁČEK Pavel ALBERTI Milan

Year of publication 2010
Type Article in Periodical
Magazine / Source Collection of Czechoslovak Chemical Communications
MU Faculty or unit

Faculty of Science

Citation
Web http://cccc.uochb.cas.cz
Field Inorganic chemistry
Keywords aminophenoxophosphazene; NMR spectra; vibrational spectra and assignment; coupling constant; simulation; DFT calculations;
Description The vibrational spectra of gem-2,2-diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclo-triaza lambda(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 H-1 and C-13 NMR spectra, the higher order P-31, P-31{H-1(am).(sel.)} and P-31{H-1(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'M4X4X4') 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.
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