Electron Density of Phenoxyl and 4-Vinylphenoxyl - Revision history

Tcoffman: /* WebMO/Gaussian and WinSim Data */

2021-05-09T00:33:46Z

WebMO/Gaussian and WinSim Data

2021-04-15T22:22:24Z

Hyperfine Coupling Constants

2021-04-15T22:20:57Z

Hyperfine Coupling Constants

2021-04-15T22:20:40Z

2021-04-15T21:50:33Z

2021-04-15T21:50:12Z

2021-04-15T21:40:21Z

Analysis

2021-04-15T21:17:59Z

2021-04-15T21:07:17Z

Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl

2021-04-15T20:59:54Z

Calculations

@@ Line 16: / Line 16: @@
 {| class="wikitable"
 |-
-! Phenoxy !! 4-Vinylphenoxy
+! Phenoxyl !! 4-Vinylphenoxyl
 |-
 |2.65 || 2.33
 |-
-| 2.65 || 2.5
+| 2.65 || 2.50
 |-
-| 6.86 || 2.7
+| 6.86 || 2.70
 |-
 | 6.68 || 5.35

@@ Line 17: / Line 17: @@
 |-
 ! Phenoxy !! 4-Vinylphenoxy
 |2.65 || 2.33
 |-

@@ Line 30: / Line 30: @@
 |-
 | || 7.17
 ==Calculations==

@@ Line 13: / Line 13: @@
 ||[[File:molecule1esr.png|450px|thumb|Simulated ESR Spectrum of Phenoxyl]] || [[File:Molecule2esr.png|450px|thumb|Simulated ESR Spectrum of 4-Vinylphenoxyl]]
 |}
 ==Calculations==
 {| class="wikitable"

@@ Line 3: / Line 3: @@
 ==WebMO/Gaussian and WinSim Data==
-Both the geometry optimization and molecular orbital calculations were done using the B3YLP theory, Accurate: 6-311+G(2d,p) basis set, and a density=current keyword.
+Both the geometry optimization and molecular orbital calculations were done using the B3YLP theory, accurate: 6-311+G(2d,p) basis set, and a density=current keyword.
 {|

@@ Line 21: / Line 21: @@
 |}
 ==Analysis==
-For both of these structures,
+Looking at the radical frontier density diagrams, we can determine where a radical would spend it's time. Because blue/green areas are indicative of higher radical density, we see that in both structures the likely location of a radical would be in the ortho and para positions. In terms of lignin monomer coupling, this can lead us to believe that the majority of radicalized lignin will couple at these locations. Better understanding of these mechanisms can be used to further studies of lignin degradation or the coupling of lignin monomers.

@@ Line 1: / Line 1: @@
-==Computational Analysis of Electron Density of Phenoxyl and 4-Vinylphenoxyl==
+==WebMO/Gaussian and WinSim Data==
 {|
 |-

@@ Line 13: / Line 13: @@
 {| class="wikitable"
 |-
-| Structure || Energy in Hartree || Run Time
+! Structure !! Energy in Hartree !! Run Time
 |-
 | Phenoxyl || -306.921557301 || 10:53