Abstract
The structure, frequencies of normal vibrations, and the absolute IR intensities of ethyl chlorophyllide a have been calculated by the DFT/B3LYP/6-31G(d) density functional method. The force constants have been scaled by the Pulay method. The force field of ethyl chlorophyllide a has been obtained in independent and dependent natural coordinates. The vibrational IR spectrum of ethyl chlorophyllide a has been modeled. The experimental IR spectrum of chlorophyll a has been interpreted on the basis of the calculation performed.
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Berezin, K.V., Nechaev, V.V. Calculation of the IR Spectrum of Ethyl Chlorophyllide a by the Method of Density Functional. Journal of Applied Spectroscopy 70, 632–635 (2003). https://doi.org/10.1023/A:1026171103352
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DOI: https://doi.org/10.1023/A:1026171103352