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Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy
Synchrotron radiation electronic circular dichroism (SRECD) and anisotropy spectroscopy for both enantiomers of a group of small non-planar chiral molecules are reported here. The experimental SRECD spectra are compared to computational ECD spectra generated using time-dependent density functional t...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693638/ https://www.ncbi.nlm.nih.gov/pubmed/35424126 http://dx.doi.org/10.1039/d0ra06832b |
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author | Evans, Amanda C. Petit, Andrew S. Guillen, Steven G. Neukirch, Amanda J. Hoffmann, Søren V. Jones, Nykola C. |
author_facet | Evans, Amanda C. Petit, Andrew S. Guillen, Steven G. Neukirch, Amanda J. Hoffmann, Søren V. Jones, Nykola C. |
author_sort | Evans, Amanda C. |
collection | PubMed |
description | Synchrotron radiation electronic circular dichroism (SRECD) and anisotropy spectroscopy for both enantiomers of a group of small non-planar chiral molecules are reported here. The experimental SRECD spectra are compared to computational ECD spectra generated using time-dependent density functional theory and a thermal averaging over relevant molecular configurations. The combination of these experimental and computational characterization methodologies for such molecules enables the prediction and understanding of the spectral behavior of other small molecules, in addition to chiroptically characterizing members of the mandelic acid family substructure. Enantiomeric purity of samples can be evaluated in comparison with these spectra and the extent of photolytic enantioinduction can also be predicted using these experimental/calculated SRECD and anisotropy spectra. |
format | Online Article Text |
id | pubmed-8693638 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-86936382022-04-13 Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy Evans, Amanda C. Petit, Andrew S. Guillen, Steven G. Neukirch, Amanda J. Hoffmann, Søren V. Jones, Nykola C. RSC Adv Chemistry Synchrotron radiation electronic circular dichroism (SRECD) and anisotropy spectroscopy for both enantiomers of a group of small non-planar chiral molecules are reported here. The experimental SRECD spectra are compared to computational ECD spectra generated using time-dependent density functional theory and a thermal averaging over relevant molecular configurations. The combination of these experimental and computational characterization methodologies for such molecules enables the prediction and understanding of the spectral behavior of other small molecules, in addition to chiroptically characterizing members of the mandelic acid family substructure. Enantiomeric purity of samples can be evaluated in comparison with these spectra and the extent of photolytic enantioinduction can also be predicted using these experimental/calculated SRECD and anisotropy spectra. The Royal Society of Chemistry 2021-01-05 /pmc/articles/PMC8693638/ /pubmed/35424126 http://dx.doi.org/10.1039/d0ra06832b Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Evans, Amanda C. Petit, Andrew S. Guillen, Steven G. Neukirch, Amanda J. Hoffmann, Søren V. Jones, Nykola C. Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy |
title | Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy |
title_full | Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy |
title_fullStr | Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy |
title_full_unstemmed | Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy |
title_short | Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy |
title_sort | chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ecd) and anisotropy spectroscopy |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693638/ https://www.ncbi.nlm.nih.gov/pubmed/35424126 http://dx.doi.org/10.1039/d0ra06832b |
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