Density Functional Theory Study of Magnetic and Structural Properties of Deoxyhemoglobin and Aquomethemoglobin for Use in MRI

被引：0

作者：

Aghaei, Fatematossadat Pourseyed ^{[1
]}

Mohammadi, Mahnaz ^{[2
]}

Aghaei, Tayyebatossadat Pourseyed ^{[3
]}

机构：

[1] Univ Kashan, Fac Phys, Kashan, Iran

[2] Qom Univ Technol, Fac Sci, Dept Phys, Qom, Iran

[3] Nanyang Technol Univ Singapore, Singapore, Singapore

来源：

SPINTRONICS XII | 2019年 / 11090卷

关键词：

Magnetic Resonance Imaging; Heme Derivatives; Magnetic Susceptibility; Deoxyhemoglobin; Aquomethemoglobin; Density Functional Theory; Paramagnetic; HEME; BINDING;

D O I：

10.1117/12.2528868

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Magnetic susceptibility differences between tissues can be utilized as a new type of contrast in MRI. In this paper we indicated paramagnetic properties of Deoxyhemoglobin and Aquomethemoglobin using the Density Functional Theory (DFT). Deoxyhemoglobin and Aquomethemoglobin are the heme derivatives in the human body. We calculated geometries, binding energies, electronic and magnetic properties of them using GGA+U (U=3.5 eV). We obtained a magnetic moment about 4 mu B and 4.72 mu B for deoxyhemoglobin and aquomethemoglobin. Our results show a good agreement with the experimental reports.

引用

页数：5

共 10 条

[1] MR APPEARANCE OF HEMORRHAGE IN THE BRAIN [J].