Transcript
![Page 1: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/1.jpg)
![Page 2: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/2.jpg)
![Page 3: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/3.jpg)
1.5 1.0 0.5 0.5 1.0 1.5
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![Page 4: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/4.jpg)
1.0 0.5 0.5 1.0
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![Page 5: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/5.jpg)
1.0 0.5 0.0 0.5 1.0R
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Energy
![Page 6: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/6.jpg)
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![Page 7: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/7.jpg)
![Page 8: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/8.jpg)
![Page 9: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/9.jpg)
![Page 10: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/10.jpg)
energy (hartree)
![Page 11: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/11.jpg)
![Page 12: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/12.jpg)
![Page 13: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/13.jpg)
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![Page 15: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/15.jpg)
-75 -50 -25 0 25 50 75 100 125 150 175 200
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12
15
18
21
24
27
30
33
36
39
en
erg
y b
arr
ier
(kca
l/m
ol)
temperature (°C)
five half lives:
1 s
1 h
24 h
![Page 16: PowerPoint Presentation · A and B (stereoisomers) CH2 Ph CH3 350 325 300 275 Experiment 350 325 300 275 100 80 100 80 6 / ppm 60 60 40 40 20 20 22 21 o 19 0 24 . E 10 260 300 320](https://reader034.vdocuments.net/reader034/viewer/2022043001/5f7ad70fe2b6ac1eba45cc1d/html5/thumbnails/16.jpg)
B3LYP/6-31g(d)
CBS-QB3
MP2/6-31g(d)
HF/6-31g(d)
0 10 20 30 40 50
activation enthalpy (kcal/mol)
X A
xis
Title
mean absolute error