Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1234135 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2008 | 6 Pages |
Abstract
Infrared and Raman spectra of protoporphyrin IX were recorded. DFT quantum chemical calculations were performed. Optimised molecular geometry, electric charge distribution, vibrational force constants were computed. The normal coordinate analysis and the scaling of the force constants yielded all the necessary data for the simulation of the infrared and Raman spectra and the potential energy distribution calculations. The result was the interpretation of all vibrational modes of the molecule. Conclusions were drawn from the difficulties arisen during the assignment of the vibrational spectra of such large molecules.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Ferenc Billes, Balázs Várady,