ArticleRSC advances2019
Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study.
Article in RSC advances, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- β-glucuronidase inhibitors isolated from the fruit of Forsythia suspensa (Thunb.) Vahl.Journal of natural medicines · 2026Article
- Three new terpenoids from the fruit peels of Citrus Hassaku Yu.Tanaka.Journal of natural medicines · 2026Article
- Atropostatin: Design and Total Synthesis of an Atropisomeric Lactone-Atorvastatin Prodrug.Molecules (Basel, Switzerland) · 2023Article
- Unimolecular Decomposition Reactions of Picric Acid and Its Methylated Derivatives─A DFT Study.The journal of physical chemistry. A · 2022Article
- Absolute Configuration of Mycosporine-Like Amino Acids, Their Wound Healing Properties and In Vitro Anti-Aging Effects.Marine drugs · 2019Article
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Authors and funding
6 authors.
Funding
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Abstract
The assignment of the absolute configuration (AC) of two conformational flexible organic molecules by means of TD-DFT simulation of the electronic circular dichroism (ECD) spectra is presented. The factors leading to a reliable assignment were evaluated in the various steps of the process. The effects of different functionals and basis sets in the geometry optimization step is very limited in terms of the resulting optimized geometries, whereas the inclusion of the solvent in the calculations has a much larger effect on the correct evaluation of the conformational ratio. B3LYP and M06-2x were found to be the most accurate functionals for geometry optimization. CAM-B3LYP and ωB97X-D provided the best results in the TD-DFT simulations.
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