Difference between revisions of "Acetaminophen Radicals"
| Line 8: | Line 8: | ||
===B3YLP/6-311+G(2d,p)=== | ===B3YLP/6-311+G(2d,p)=== | ||
After running a calculation on Web MO/Gaussian, the following results were reported. | After running a calculation on Web MO/Gaussian, the following results were reported. | ||
| − | :[[File:Screen Shot 2021-04-15 at 3.30.26 PM.png|400px]] | + | :[[:File:Screen Shot 2021-04-15 at 3.30.26 PM.png|400px]] |
| − | :[[File:APAP_Rad.png|400px|thumb|left|This molecule is an acetaminophen radical. The hydrogen bond was eliminated off of the phenoxy.]] | + | :[[:File:APAP_Rad.png|400px|thumb|left|This molecule is an acetaminophen radical. The hydrogen bond was eliminated off of the phenoxy.]] |
| − | :[[File:Pchem_APAP_WINSIM.png|400px|WINSIM ESR Simulation|thumb|left|WINSIM ESR Simulation]] | + | :[[:File:Pchem_APAP_WINSIM.png|400px|WINSIM ESR Simulation|thumb|left|WINSIM ESR Simulation]] |
| − | :[[File:WEBMO_electronDensity.png|400px|thumb|left|Electron Density map]] | + | :[[:File:WEBMO_electronDensity.png|400px|thumb|left|Electron Density map]] |
==Analysis== | ==Analysis== | ||
As seen on the electron density map above, the radical spends a lot of time at the ortho positions. | As seen on the electron density map above, the radical spends a lot of time at the ortho positions. | ||
Revision as of 20:50, 15 April 2021
The Ab-initio computation of the acetaminophen radical. The goal of this project is to elucidate where electrons are located on the molecule when a radicalization occurs.
Background
Acetaminophen(APAP) is an active ingredient in many over-the-counter and prescription painkillers, such as Tylenol and Oxycodone. APAP is also responsible for approximately 50% of the cases of acute liver-failure in the United States and Great Britain. Treatments for acetaminophen-induced liver injury(AILI) are limited. The current mechanism for AILI is the production of hepatotoxic NAPQI as a metabolite in an enzymatic, two-electron oxidation. However, evidence also supports a one electron oxidation.
Web MO/Gaussian
Web MO/Gaussian is a software containing various basis sets that allow for various levels of computational chemistry.
B3YLP/6-311+G(2d,p)
After running a calculation on Web MO/Gaussian, the following results were reported.
Analysis
As seen on the electron density map above, the radical spends a lot of time at the ortho positions.