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Multiplicity spin, structure, and charge of iron-verdohemeoxygenase complex: A comparison study by the DFT method

Hamideh Tasharofi

Department of Chemistry, Central Tehran Branch, Islamic Azad University, 1467686831 Tehran, Iran

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Maryam Daghighi Asli

Department of Chemistry, Central Tehran Branch, Islamic Azad University, 1467686831 Tehran, Iran

E-mail Address: Daghighi1350@gmail.com

Corresponding author.

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, and

Parisa Rajabali Jamaat

Department of Chemistry, East Tehran Branch, Islamic Azad University, 1866113118 Tehran, Iran

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https://doi.org/10.1142/S1088424620500388Cited by:2 (Source: Crossref)

Abstract

Recently the three-dimensional structure of verdoheme heme oxygenase complex was revealed. However, many parameters of verdoheme heme oxygenase’s complex structure and their role and function on Heme degradation were unknown. In this work the structure of iron verdoheme in complex with heme oxygenase was compared by the density functional theory (DFT)-based B3LYP method using the 6-31G basis set. Many parameters such as charge of verdoheme and iron as central metal, electron distribution, spin multiplicity of the molecule and proximal substituents effects on verdoheme ring stabilization and their arrangement are discussed and compared for twelve different conformations of the molecules to find the most energetically stable states.

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