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- W2804960111 startingPage "4029" @default.
- W2804960111 abstract "The conformational and stereodynamic properties of a pyrene‐substituted ethylthioporphyrazine ( PzPy ), promising as a dye for organic optoelectronic applications and light‐harvesting systems, have been investigated by DFT computations and variable‐temperature NMR and HPLC. In PzPy , rotation around the pyrene–macrocycle bond is hindered and the molecule displays atropisomerism, existing as a pair of enantiomers, thus representing the first chiral alkyl‐porphyrazine to be reported in the literature. The rotational barrier (Δ G ‡ ≈ 22.0 kcal mol –1 ), measured by variable‐temperature HPLC experiments, allows chromatographic separation of the enantiomers on a chiral stationary phase below 0 °C, whereas racemization spontaneously occurs at room temperature. The absolute configurations of the eluted enantiomers were also determined by computational analysis of their electronic circular dichroism spectra. The influence of alkyl chain length and metal complexation on the molecular stereodynamic properties have also been investigated by studying its novel octylthio derivative ( PzPy‐octyl ) and Pd II complex ( PdPzPy ), respectively. The latter also is the first example of a Pd II –alkylthioporphyrazine complex. Given that PzPy has been used in the preparation of hybrid materials with nanocarbons for optoelectronic applications, the presence of an axial chirality element may play a key role in its interaction with semiconducting chiral nanotubes." @default.
- W2804960111 created "2018-06-01" @default.
- W2804960111 creator A5011931233 @default.
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- W2804960111 creator A5066544722 @default.
- W2804960111 creator A5070848652 @default.
- W2804960111 creator A5091308604 @default.
- W2804960111 date "2018-07-19" @default.
- W2804960111 modified "2023-09-25" @default.
- W2804960111 title "Stereochemical Stability and Absolute Configuration of Atropisomeric Alkylthioporphyrazines by Dynamic NMR and HPLC Studies and Computational Analysis of HPLC-ECD Recorded Spectra" @default.
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