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