10.25_Prob24
9
0.282 0.284 0.286 0.288 0.29 0.292 0.294 0.296 0.298 0.3 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -0.1 0 f(x) = - 6.0431511628x + 1.1876162791 R² = 0.8462698339 X(HOMO vs IP (in Hartree) IP, Hartree X(HOMO), Hartree
-
Upload
clarence-ag-yue -
Category
Documents
-
view
212 -
download
0
description
10.25 hmwk
Transcript of 10.25_Prob24
0.282 0.284 0.286 0.288 0.29 0.292 0.294 0.296 0.298 0.3
-0.7
-0.6
-0.5
-0.4
-0.3
-0.2
-0.1
0
f(x) = - 6.0431511628x + 1.1876162791R² = 0.8462698339
X(HOMO vs IP (in Hartree)
IP, Hartree
X(HOMO), Hartree
Substituent IP(eV) IP(Hartree) X(HOMO)None 8.13 0.2987872106 -0.6181-Vinyl 7.7 0.282984197 -0.4992-Vinyl 7.7 0.282984197 -0.546
1-Me 7.96 0.2925395075 -0.58027475192-Me 7.83 0.2877618523 -0.55140242561-Ome 7.7 0.282984197 -0.52253009922-Ome 7.44 0.2734288864 -0.46478544651-Cl 8.13 0.2987872106 -0.6180308712-Cl 8.11 0.2980521867 -0.61358897461-NO2 8.6 0.316060272 -0.72241543552-NO2 8.65 0.3178978317 -0.7335201764
Position r=1
Substituent fr krel_r log(krel_r)Parent 0.362 1160 3.06445798922-Me 0.432 347000 5.54032947482-Ome 0.472 2.15E+09 9.33243845992-Cl 0.383 306 2.4857214265
Position r=2
Substituent fr krel_r log(krel_r)Parent 0.138 151 2.17897694731-Me 0.205 40100 4.60314437261-Ome 0.4 5.57E+07 7.74585519521-Cl 0.158 11.1 1.0453229788
Position r=3
Substituent fr krel_r log(krel_r)Parent 0.138 151 2.17897694731-Me 0.122 451 2.65417654192-Me 0.079 5.41E+02 2.73319726511-Ome 0 2380 3.37657695712-Ome 0.118 5420 3.73399928651-Cl 0.133 1.54 0.18752072082-Cl 0.12 6.53 0.8149131813
Position r=4
Substituent fr krel_r log(krel_r)Parent 0.362 1160 3.06445798921-Me 0.429 95800 4.98136550912-Me 0.335 3.19E+03 3.50379068311-Ome 0.4 1.00E+07 71-Cl 0.382 307 2.48713837552-Cl 0.354 2.69 0.42975228
Position r=5
Substituent fr krel_r log(krel_r)Parent 0.362 1160 3.06445798921-Me 0.317 2525 3.40226138252-Me 0.331 1.52E+03 3.18041263281-Ome 0.1 4490 3.6522463411-Cl 0.349 32.7 1.51454775272-Cl 0.353 36.5 1.5622928645
Position r=6
Substituent fr krel_r log(krel_r)Parent 0.138 151 2.17897694731-Me 0.108 265 2.42324587392-Me 0.155 2.92E+03 3.46538285142-Ome 0.118 18600 4.26951294421-Cl 0.129 1.58 0.1986570872-Cl 0.143 27.7 1.4424797691
Position r=7
Substituent fr krel_r log(krel_r)Parent 0.138 151 2.17897694731-Me 0.146 468 2.67024585312-Me 0.125 2.40E+02 2.38021124171-Cl 0.14 3.08 0.48855071652-Cl 0.134 4.36 0.6394864893
Position r=8
Substituent fr krel_r log(krel_r)Parent 0.362 1160 3.06445798921-Me 0.295 1170 3.06818586172-Me 0.379 3.36E+03 3.52633927741-Cl 0.342 49.5 1.69460519892-Cl 0.367 160 2.2041199827
0.34 0.36 0.38 0.4 0.42 0.44 0.46 0.480
2
4
6
8
10
f(x) = 59.985470071x - 19.6232731992R² = 0.9081568205
log(krel_r) vs fr for r=1
0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.450
1
2
3
4
5
6
7
8
9
f(x) = 23.2102364133x - 1.3347808786R² = 0.8792764845
log(krel_r) vs fr for r=2
0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 0.160
0.5
1
1.5
2
2.5
3
3.5
4
f(x) = - 13.1681426532x + 3.5755345977R² = 0.2411846562
log(krel_r) vs fr for r=3
0.32 0.34 0.36 0.38 0.4 0.42 0.440
1
2
3
4
5
6
7
8
f(x) = 39.7258167214x - 11.3988820978R² = 0.3638830006
log(krel_r) vs fr for r=4
0.34 0.36 0.38 0.4 0.42 0.44 0.46 0.480
2
4
6
8
10
f(x) = 59.985470071x - 19.6232731992R² = 0.9081568205
log(krel_r) vs fr for r=1
0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.450
1
2
3
4
5
6
7
8
9
f(x) = 23.2102364133x - 1.3347808786R² = 0.8792764845
log(krel_r) vs fr for r=2
0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 0.160
0.5
1
1.5
2
2.5
3
3.5
4
f(x) = - 13.1681426532x + 3.5755345977R² = 0.2411846562
log(krel_r) vs fr for r=3
0.32 0.34 0.36 0.38 0.4 0.42 0.440
1
2
3
4
5
6
7
8
f(x) = 39.7258167214x - 11.3988820978R² = 0.3638830006
log(krel_r) vs fr for r=4
0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.40
0.5
1
1.5
2
2.5
3
3.5
4
f(x) = - 5.1662632056x + 4.2895813152R² = 0.3010242824
log(krel_r) vs fr for r=5
0.1 0.11 0.12 0.13 0.14 0.15 0.160
0.5
1
1.5
2
2.5
3
3.5
4
4.5
f(x) = - 5.1487781948x + 3.0084898375R² = 0.0037344706
log(krel_r) vs fr for r=6
0.12 0.125 0.13 0.135 0.14 0.145 0.150
0.5
1
1.5
2
2.5
3
f(x) = 2.2156081631x + 1.3688421745R² = 0.0002827875
log(krel_r) vs fr for r=7
0.29 0.3 0.31 0.32 0.33 0.34 0.35 0.36 0.37 0.38 0.390
0.5
1
1.5
2
2.5
3
3.5
4
f(x) = 1.7801787386x + 2.0902592822R² = 0.0062568777
log(krel_r) vs fr for r=8
0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.40
0.5
1
1.5
2
2.5
3
3.5
4
f(x) = - 5.1662632056x + 4.2895813152R² = 0.3010242824
log(krel_r) vs fr for r=5
0.1 0.11 0.12 0.13 0.14 0.15 0.160
0.5
1
1.5
2
2.5
3
3.5
4
4.5
f(x) = - 5.1487781948x + 3.0084898375R² = 0.0037344706
log(krel_r) vs fr for r=6
0.12 0.125 0.13 0.135 0.14 0.145 0.150
0.5
1
1.5
2
2.5
3
f(x) = 2.2156081631x + 1.3688421745R² = 0.0002827875
log(krel_r) vs fr for r=7
0.29 0.3 0.31 0.32 0.33 0.34 0.35 0.36 0.37 0.38 0.390
0.5
1
1.5
2
2.5
3
3.5
4
f(x) = 1.7801787386x + 2.0902592822R² = 0.0062568777
log(krel_r) vs fr for r=8
Substituent krel_r,max log(krel_r) Sr' frParent 1160 3.0644579892 0.581074 0.3621-Me 95800 4.9813655091 0.744243 0.4292-Me 347000 5.5403294748 0.791822 0.4321-Ome 5.57E+07 7.7458551952 0.979559 0.92-Ome 2.15E+09 9.3324384599 1.11461 1.0621-Cl 49.5 1.6946051989 0.464471 0.3822-Cl 306 2.4857214265 0.531811 0.383
X(HOMO) Comparison to Parent X(HOMO)0.6229842777 ---0.5764247182 Lower0.5455768917 Lower0.9187811126 Higher0.9527996209 Higher
0.82244103 Higher0.7201799973 Higher
Nature of Substituent---
ConjugatedConjugatedDonatingDonating
------
