Difference between revisions of "Electron Density of Phenoxyl and 4-Vinylphenoxyl"
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| + | ==Background== | ||
| + | Lignin is a large organic polymer found in plant cell walls. The monomers of lignin can dimerize to form lignan, which has been found to have antimicrobial and anticancer properties. The coupling of these monomers, whether to form lignan or lignin, is highly randomized and can not be easily predicted. However, a better understanding of lignin monomer-like molecules and the electron density of these radicalized species can help us to understand the patterns of coupling. | ||
| + | |||
==WebMO/Gaussian and WinSim Data== | ==WebMO/Gaussian and WinSim Data== | ||
{| | {| | ||
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||[[File:molecule1esr.png|450px|thumb|Simulated ESR Spectrum of Phenoxyl]] || [[File:Molecule2esr.png|450px|thumb|Simulated ESR Spectrum of 4-Vinylphenoxyl]] | ||[[File:molecule1esr.png|450px|thumb|Simulated ESR Spectrum of Phenoxyl]] || [[File:Molecule2esr.png|450px|thumb|Simulated ESR Spectrum of 4-Vinylphenoxyl]] | ||
|} | |} | ||
| − | |||
==Calculations== | ==Calculations== | ||
{| class="wikitable" | {| class="wikitable" | ||
| Line 18: | Line 20: | ||
| 4-Vinylphenoxyl || -384.34962674 || 33:31 | | 4-Vinylphenoxyl || -384.34962674 || 33:31 | ||
|} | |} | ||
| + | ==Analysis== | ||
| + | For both of these structures, | ||
Revision as of 21:17, 15 April 2021
Background
Lignin is a large organic polymer found in plant cell walls. The monomers of lignin can dimerize to form lignan, which has been found to have antimicrobial and anticancer properties. The coupling of these monomers, whether to form lignan or lignin, is highly randomized and can not be easily predicted. However, a better understanding of lignin monomer-like molecules and the electron density of these radicalized species can help us to understand the patterns of coupling.
WebMO/Gaussian and WinSim Data
Calculations
| Structure | Energy in Hartree | Run Time |
|---|---|---|
| Phenoxyl | -306.921557301 | 10:53 |
| 4-Vinylphenoxyl | -384.34962674 | 33:31 |
Analysis
For both of these structures,