Update on AB5 Molecule Conformation

Some time ago I posted a little program to calculate a rough approximation for the conformation of AB5 molecules with. As I started dealing with the stuff again I improved the program somewhat. First of all I corrected part of the “violent” code from the first version.

Secondly, I’ve added the possibility to assign relative charges to the ligands. You can play around a little e.g. by giving two ligands a charge of 1.2 while the remaining three are charged with 1. You will see, that the higher charged ligands no longer occupy the energetically unfavorable axial positions. But when overdoing it, i.e. making the difference too large, the repulsion in the equatorial plain will become too high resulting in a completely different arrangement with the two higher charged ligands again choosing positions that are something like axial. It is also possible to assign the charge zero or negative values to the ligands. This doesn’t make much sense, however.

As a result of old wrong decisions in the structure of the program, it is not possible to directly enter the absolute number of ligands. But you can change the fourth line in the source code from

int numberofligands = 5;

to any number of your choice. After that, the program needs to be compiled again, of course. (This is a very ineloquent solution but currently, I didn’t want to write the whole program again.) For example, changing to values of 3 or 4 yields the familiar tetrahedral and trigonal planar structures.

However, I have brand new ideas for a completely new program that should work according to a totally different method and be much more powerful. Hence I didn’t spent too much time in updating this old version. Further news will be posted as they’ll come up…


If the compiled version doesn’t work, please try downloading the source code and compile yourself.


Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Google+ photo

You are commenting using your Google+ account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )


Connecting to %s