Difference between revisions of "Electron Density of Phenoxyl and 4-Vinylphenoxyl"

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==Background==
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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.
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==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"
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| 4-Vinylphenoxyl || -384.34962674 || 33:31
 
| 4-Vinylphenoxyl || -384.34962674 || 33:31
 
|}
 
|}
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==Analysis==
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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

Phenoxyl
4-Vinylphenoxyl
Radical Frontier Density Diagram of Phenoxyl
Radical Frontier Density Diagram of 4-Vinylphenoxyl
Simulated ESR Spectrum of Phenoxyl
Simulated ESR Spectrum of 4-Vinylphenoxyl

Calculations

Structure Energy in Hartree Run Time
Phenoxyl -306.921557301 10:53
4-Vinylphenoxyl -384.34962674 33:31

Analysis

For both of these structures,