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

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Title: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
Creators:
Dastychová, Lenka
Dastych, Dalibor
Kubáček, Pavel
Alberti, Milan
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 75, 11, pp. 1125-1138
Uncontrolled Keywords:<i>gem</i>-2,2-Diamino-4,4,6,6-tetraphenoxy-1,3,5-<i>cyclo</i>-triaza-λ<sup>5</sup>-phosphorine, DFT calculations, Coupling constant, Simulation, Vibrational spectra and assignment, NMR spectra

Abstract

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

Title: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
Creators:
Dastychová, Lenka
Dastych, Dalibor
Kubáček, Pavel
Alberti, Milan
Uncontrolled Keywords:<i>gem</i>-2,2-Diamino-4,4,6,6-tetraphenoxy-1,3,5-<i>cyclo</i>-triaza-λ<sup>5</sup>-phosphorine, DFT calculations, Coupling constant, Simulation, Vibrational spectra and assignment, NMR spectra
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:75
Number:11
Page Range:pp. 1125-1138
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2010101UNSPECIFIED
ID Code:6267
Item Type:Article
Deposited On:12 Nov 2010 12:04
Last Modified:12 Nov 2010 11:04

Citation

Dastychová, Lenka; Dastych, Dalibor; Kubáček, Pavel; Alberti, Milan (2010) 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. Collection of Czechoslovak Chemical Communications, 75 (11). pp. 1125-1138.

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