Synthetic Route of C10H13ClO3In 2015, Zajac, Grzegorz;Kaczor, Agnieszka;Buda, Szymon;Mlynarski, Jacek;Frelek, Jadwiga;Dobrowolski, Jan Cz.;Baranska, Malgorzata published 《Prediction of ROA and ECD Related to Conformational Changes of Astaxanthin Enantiomers》. 《Journal of Physical Chemistry B》published the findings. The article contains the following contents:
ECD, ROA, and VCD were used to characterize astaxanthin conformers that differ in their arrangements of the β-ionone ring in respect to the chain. We obtained ECD spectra exptl., and the ECD, ROA, and VCD spectra of both individual conformers and conformation-averaged mixtures were predicted using quantum-chem. calculations at the CAM-B3LYP level of theory using the PCM solvation model. The chiroptical methods employed (particularly ECD and ROA) were considerably more sensitive to conformational changes of astaxanthin compared to “mono-signed” conventional Raman spectroscopy. Strikingly, conformers that are the same optical isomers (e.g., of 3S,3’S-astaxanthin), while geometrically nearly mirror images, exhibited sign-inversed ECD and ROA spectra. The conformational sensitivity of these chiroptical methods makes them a promising tool in the study of carotenoids in the natural environment (for instance, in de novo algal or yeast astaxanthin sources).(1S)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride(Chunks or pellets) (cas: 39637-74-6) were involved in the experimental procedure.
(1S)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride(Chunks or pellets) (cas: 39637-74-6 Synthetic Route of C10H13ClO3) is a chiral derivatizing agent. It can be prepared by reacting (-)-(1S,4R)-camphanic acid with thionyl chloride.
Reference:
Chloride – Wikipedia,
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