Unraveling the Electronic Structure, Spin States, Optical and Vibrational Spectra of Malaria Pigment
2015 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 21, no 23, 8544-8553 p.Article in journal (Refereed) Published
A detailed knowledge of the electronic structure and magnetic and optical properties of hemozoin, the malaria pigment, is essential for the design of effective antimalarial drugs and malarial diagnosis. By employing state-of-the-art electronic structure calculations, we have performed an in-depth investigation of the malaria pigment. Specifically, molecular bond lengths and spin states of the two Fe-III heme centers and their exchange interaction, the UV/Vis absorption spectrum, and the IR vibrational spectra were calculated and compared with available experimental data. Our density functional theory (DFT)-based calculations predict a singlet ground spin state that stems from an S=5/2 spin state on each of the Fe heme centers with a very weak antiferromagnetic exchange interaction between them. Our theoretical UV/Vis and IR spectra provide explanations for various spectroscopic studies of hemozoin and -hematin (a synthetic analogue of hemozoin). A good comparison of calculated and measured properties demonstrates the convincing unveiling of the electronic structure of the malaria pigment. Based on the predicted vibrational spectra, we propose a unique spectral band from the nuclear resonance vibrational spectroscopy (NRVS) results that could be used as a key fingerprint for malarial detection.
Place, publisher, year, edition, pages
2015. Vol. 21, no 23, 8544-8553 p.
density functional calculations, hemozoin, magnetic properties, malaria pigments, nuclear resonance vibrations spectroscopy, theoretical spectroscopy
IdentifiersURN: urn:nbn:se:uu:diva-256811DOI: 10.1002/chem.201406208ISI: 000355260000033PubMedID: 25933355OAI: oai:DiVA.org:uu-256811DiVA: diva2:827755