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Computational Analysis of Chlorophyll Structure and UV-Vis Spectra: A Student Research Project on the Spectroscopy of Natural Complexes |
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| Authors: | Magdalena Makarska-Bialokoz Agnieszka A. Kaczor |
| Affiliation: | 1. Department of Inorganic Chemistry , Faculty of Chemistry, Maria Curie-Sklodowska University , Lublin , Poland;2. Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Lab , Faculty of Pharmacy with Division for Medical Analytics, Medical University of Lublin , Lublin , Poland;3. School of Pharmacy , Department of Pharmaceutical Chemistry, University of Eastern Finland , Kuopio , Finland |
| Abstract: | Chlorophyll was extracted from fresh spinach leaves (Spinacia L.) and its absorption spectrum was recorded. Computational methods were used to optimize the geometry and energy of chlorophyll as well as to compute UV-Vis spectra of chlorophylls a and b and to compare them with the spectrum of chlorophyll extract. Chlorophyll bands are well predicted, especially with B3LYP/CIS and TD-B3LYP methods. This research project forms a modern approach to the process of spectroscopy teaching—students can apply quantum-mechanics calculations for understanding of reaction mechanisms with the involvement of biologically active compounds and learn to interpret the absorption spectra of chlorophyll extract obtained by themselves. |
| Keywords: | chlorophyll computational methods extraction UV-Vis spectrophotometry X-ray structure |