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• W2802775255 startingPage "4947" @default.
• W2802775255 abstract "Since the 1863 discovery of a new green hemoglobin derivative called sulfhemoglobin, the nature of the characteristic 618 nm absorption band has been the subject of several hypotheses. The experimental spectra are a function of the observation time and interplay between two major sulfheme isomer concentrations (a three- and five-membered ring adduct), with the latter being the dominant isomer at longer times. Thus, time-dependent density functional theory (TDDFT) was used to calculate the sulfheme excited states and visualize the highest occupied molecular orbitals (HOMOs) and lowest unoccupied MOs (LUMOs) of both isomers in order to interpret the transitions between them. These two isomers have distinguishable a1u and a2u HOMO energies. Formation of the three-membered ring SA isomeric structure decreases the energy of the HOMO a1u and a2u orbitals compared to the unmodified heme due to the electron-withdrawing, sulfur-containing, three-membered ring. Conversely, formation of the SC isomeric structure decreases the energy of the HOMO a1u and a2u orbitals due to the electron-withdrawing, sulfur-containing, five-membered ring. The calculations reveal that the absorption spectrum within the 700 nm region arises from a mixture of MOs but can be characterized as π to π* transitions, while the 600 nm region is characterized by π to dπ (d yz, d xz) transitions having components of a deoxy-like derivative." @default.
• W2802775255 created "2018-05-17" @default.
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• W2802775255 date "2018-04-24" @default.
• W2802775255 modified "2023-10-15" @default.
• W2802775255 title "Charge Transfer and π to π* Transitions in the Visible Spectra of Sulfheme Met Isomeric Structures" @default.
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• W2802775255 doi "https://doi.org/10.1021/acs.jpcb.7b12393" @default.
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