lögun sameinda skv reiknilíkanni
DESCRIPTION
Lögun sameinda skv reiknilíkanni. 1-metyl-silacyclohexan. Kristján Alexandersson EE5 2005 Efnafræðisskor. Aðferð. Spartan ’04 v.1.0.0 Hartree-Fock (6-31G*) Heimilistölva-PC (2.66GHz, 512MB innra minni). Hnit fyrir orkuferlana (dihedral horn). 2 leiðir – Orkujafngildar spegilmyndir. - PowerPoint PPT PresentationTRANSCRIPT
![Page 1: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/1.jpg)
Lögun sameinda skv reiknilíkanni
1-metyl-silacyclohexan
Kristján AlexanderssonEE5 2005Efnafræðisskor
![Page 2: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/2.jpg)
Aðferð
• Spartan ’04 v.1.0.0
• Hartree-Fock (6-31G*)
• Heimilistölva-PC (2.66GHz, 512MB innra minni)
![Page 3: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/3.jpg)
Hnit fyrir orkuferlana (dihedral horn)
![Page 4: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/4.jpg)
![Page 5: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/5.jpg)
![Page 6: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/6.jpg)
2 leiðir – Orkujafngildar spegilmyndir
![Page 7: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/7.jpg)
![Page 8: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/8.jpg)
![Page 9: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/9.jpg)
![Page 10: Lögun sameinda skv reiknilíkanni](https://reader035.vdocuments.pub/reader035/viewer/2022062217/5681587a550346895dc5daaa/html5/thumbnails/10.jpg)
Eq/Ax transition for 1-Methyl-silacyclohexane (HF 6-31G*)
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Niðurstöður
Stelling
Eq – stólform
Twist form 1
Stöðugt twistform
Twistform 2
Ax - stólform
Rel E [kJ/mól]
0
22.97
17.52
21.97
1.82
Abs E [kJ/mól]
-1376551.82
-1376528.85
-1376534.30
-1376529.85
-1376550.00
1
2
3
4
5
1
2
3
4
5
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NiðurstöðurHF (6-31G*) MM3 (FÓ 2001)
1 1
1) 25.6 kJ/mól
2) 1.82 kJ/mól
1) 27.9 kJ/mól
2) 0.29 kJ/mól
2 2