Date of Award
2016-01-01
Degree Name
Master of Science
Department
Physics
Advisor(s)
Tunna Baruah
Abstract
Density functional theory, a quantum mechanical based electronic structure method with GGA-PBE and MGG-SCAN functionals, are used to investigate the structure and energies of singlet, triplet, and quintet spin states of FeP (iron Porphyrin), FePIm (imidazole iron porphyrin), and FePImO2 (dioxygen imidazole iron porphyrin) systems. The binding and release of dioxygen to and from hemoglobin (Hb) are the most crucial reaction takes place in human body to sustain the existence of life. FePImO2 is used to model this phenomenon. When O2 binds to FePIm, the system undergoes a conformational change. i.e. from domed structure of FePIm in which the Fe atom moves away from the porphyrin plane to a planar structure of singlet FePImO2 in which the Fe atom lies on the porphyrin plane. Quintet FePImO2 resembles FePIm due to the pronounced movement of Fe atom above the porphyrin plane. GGA-PBE functional correctly predict the ground states of FeP (S=1) and FePImO2 (S=0) that agrees with experimental data but failed to predict the ground state of FePIm (S=2). On the other hand, MGGA-SCAN functional correctly predict the ground states of FeP (S=1) and FePIm (S=2) that are agreed with experimental results but failed to predict the ground state of FePImO2 (S=0).
Language
en
Provenance
Received from ProQuest
Copyright Date
2016
File Size
64 pages
File Format
application/pdf
Rights Holder
Zegnet Yimer Muhammed
Recommended Citation
Muhammed, Zegnet Yimer, "Study on Dioxygen Binding to Heme Using SCAN Functional" (2016). Open Access Theses & Dissertations. 907.
https://scholarworks.utep.edu/open_etd/907