Radikalische Substitution

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Die radikalische Chlorierung von Methan

Hier kannst du die „radikalische Chlorierung von Methan“ computerchemisch untersuchen! Wenn du auf den Knopf Experiment drückst, werden dir die Reaktionsgleichungen angezeigt. Das tutorial explains how to use the homepage.

Reaktionsgleichungen

tutorial

With the help of computational chemical experiments you can explore the reaction yourself. The tutorial video and the tasks can support you.

task

system Cl₂ CH₄+Cl· CH₃Cl+Cl·

outer atoms fixed linear arrangement ?

Diese beiden Einstellungen sorgen dafür, dass nur das mittlere Atom verschieben kannst. Das macht die Aufgabe deutlich leichter! Natürlich kannst du später auch ohne diese Einschränkungen experimentieren!
Hier findest du das Tutorial zu dreiatomigen Systemen.

"Calculate energy" is the key function of this webpage. Clicking on this button, you start the quantum chemical calculation for the structure that you have chosen above.
If you click on "reset structure" you get back to the initial state, in case you don't see any atoms anymore. Clicking on "Enter distances" allows you to put in different values for the distance between the atoms. "Calculate results" is deactivated initially... After having calculated some values yourself, you can use the button to get some recalculated values.
Here you can find the the tutorial on how to choose and calculate different structures.

Animate results ?

Here your results get animated. Looking at the structure and the graph both at the same time, should make it easier to understand the reaction. However, this only makes sense, if you have already calculated some energy values...

The results of the quantum chemical calculation are presented here. The resulting value gives important information on the reaction, that is happening.
For the ones, that want to know more: The modulus is the difference between the total energy of the calculations below ant the energy of the separate atoms.

Energy:

Show table of results ?

In the table below you can see all the values that have already been calculated. Click at the top of the column to organize the table (e.g. from highest to lowest energy or distance)
Here you can find the tutorial on the table and its handling.

Show graph ?

The graph displays the energy depending on the chosen distance between the atoms. Click on the points in the graph to be shown the corresponding structure. You can also zoom into the graph. Click on the home button on the top right corner to get back to the default view.
Here you can find the tutorial on the graph and its handling.

Show 3D-graph ?

Wenn du drei veränderliche Größen (z.B. zwei Abstände und eine Energie) hast, benötigst du zur Ansicht auch drei Dimensionen. Du kannst den 3D-Graphen drehen und zoomen, das "Haus"-Symbol bringt dich zurück zur Anfangsansicht. Setze den Haken, um den 3D-Graphen zu sehen.
Tipp: Wenn du Probleme mit der Orientierung im 3D-Graphen hast, vergleiche zunächst die Ansicht im 2D und 3D-Graphen für einen einfachen Fall.
Hier findest du das Tutorial zu dreiatomigen Systemen.

Reaktionswege

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Choose file

Quantum chemistry program package ORCA: Neese, WIREs Comput. Mol. Sci. 2022, 12. Commercial use is not prohibited. ?

In the box above you can see the output-file of the quantum chemical calculation. There, a lot of important information about the procedure of the calculation are presented - in case you want to know more about it, please go to the FAQs.