Abstract
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.
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