Difference between revisions of "Electron Density of Phenoxyl and 4-Vinylphenoxyl"
Jump to navigation
Jump to search
| Line 1: | Line 1: | ||
| − | ==A Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl== | + | ===A Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl=== |
<gallery></gallery> | <gallery></gallery> | ||
| − | [[File:TCMolecule1.png|450px|thumb | + | [[File:TCMolecule1.png|450px|thumb|Phenoxyl]] |
| − | [[File:TCMolecule2.png|450px|thumb | + | [[File:TCMolecule2.png|450px|thumb|4-Vinylphenoxyl]] |
| − | [[File:molecule1edensity.png|450px|thumb | + | [[File:molecule1edensity.png|450px|thumb|Radical Frontier Density Diagram of Phenoxyl]] |
| − | [[File:molecule2edensity.png|450px|thumb | + | [[File:molecule2edensity.png|450px|thumb|Radical Frontier Density Diagram of 4-Vinylphenoxyl]] |
| − | [[File:molecule1esr.png|450px|thumb | + | [[File:molecule1esr.png|450px|thumb|Simulated ESR Spectrum of Phenoxyl]] |
| − | [[File:Molecule2esr.png|450px|thumb | + | [[File:Molecule2esr.png|450px|thumb|Simulated ESR Spectrum of 4-Vinylphenoxyl]] |
==Calculations== | ==Calculations== | ||
Revision as of 20:55, 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 |