Difference between revisions of "Electron Density of Phenoxyl and 4-Vinylphenoxyl"
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===A Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl=== | ===A Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl=== | ||
| − | + | {| | |
| − | + | |- | |
| − | [[File:TCMolecule1.png|450px|thumb|Phenoxyl]] | + | ||[[File:TCMolecule1.png|450px|thumb|Phenoxyl]] || [[File:TCMolecule2.png|450px|thumb|4-Vinylphenoxyl]] |
| − | [[File:TCMolecule2.png|450px|thumb|4-Vinylphenoxyl]] | + | |- |
| − | + | ||[[File:molecule1edensity.png|450px|thumb|Radical Frontier Density Diagram of Phenoxyl]] || [[File:molecule2edensity.png|450px|thumb|Radical Frontier Density Diagram of 4-Vinylphenoxyl]] | |
| − | [[File:molecule1edensity.png|450px|thumb|Radical Frontier Density Diagram of Phenoxyl]] | + | |- |
| − | [[File:molecule2edensity.png|450px|thumb|Radical Frontier Density Diagram of 4-Vinylphenoxyl]] | + | ||[[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== | ||
Revision as of 20:57, 15 April 2021
A Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl
Calculations
| Structure | Energy in Hartree | Run Time |
| Phenoxyl | -306.921557301 | 10:53 |
| 4-Vinylphenoxyl | -384.34962674 | 33:31 |