Radikalische Substitution

fix outer chlorine atom linear arrangement ?

These two settings ensure that you can only move the middle atom. This makes the task much easier! Of course, you can experiment without these restrictions later on!
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.

Radical substitution

Radicale chlorination of methane

reaction paths