Theoretical investigations on the natural bond orbital, HOMO-LUMO, contour maps, and energy gap of diatrizoate

• Main Authors: Jawad, Huda M., Jasim, Farah A.
• Format: Conference Proceeding
• Language: English
• Subjects: Carbonyls; Contours; Contrast agents; Density functional theory; Electrons; Energy gap; Fluorescence; Functional groups; Iodine; Medical imaging; Molecular orbitals; Optimization; X ray imagery; X-rays
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/5.0209811

In diagnostic radiography, a substance known as amidotrizoate—more often known by its previous name, diatrizoate—is an iodinated radiopaque X-ray contrast medium. When doing X-ray imaging, a contrast agent is used. Given that X-rays are unable to pass through the iodine moiety of diatrizoate, this compound blocks the film from being exposed to radiation. On an X-ray film, this makes it possible to view the various structures of the body and differentiate between bodily parts that contain and do not contain diatrizoate meglumine. Throughout the entirety of the Gaussian 09 program, each calculation was performed using the density functional theory with the use of the 6-31G basis set B3LYP as the level. Throughout the course of the geometry optimization, the geometrical structure, natural bond orbital, HOMO-LUMO, surfaces, contour maps and energy gap were developed. The results of the geometric optimization of diatrizoate demonstrated that natural bond orbital is an effective technique for researching the distribution of Mulliken charges. The electrostatic potential of the surface was determined to be the electron donor–acceptor. Increasing polarization in the carbonyl function groups leads to electrons transferring to excitation levels. The fluorescence process occurred when X-rays fell on these functional groups with fluorescence found, thus providing more resolution to the medical images used for medical diagnosis of any part of the body photographed with X-rays.