Hi, what is the best method or algorithm or where could I find information for, given a certain molecule, know what bonds are not rigid ? For instance in Ph-CH2-Ph, the CH2 carbon would you consider as rigid or as flexible ? Thanks
Doesn't the nomenclature of chemical include such things, ie alkene vs. alkane? Or are you looking for a way to look at novel compounds and determine their structure? If it's the latter, I suggest you go to a forum where scientists hang out. Most people here are either in highschool, or haven't any scientific background.
You'd have to look at the molecule, and apply the rules you've learned from your theory. The algorithm that you would need for something like that would be way too much work to develop, and it would be much easier just to learn the rules.
There probably already are algorithms to do just that. The fact that none of us are chemists would probably contribute to our lack of knowledge in this department.
Most molecular software packages do this automatically, but i need to implement by myself on some script. i know that i should consider that for instance in Ph-Ph, this is not a planar structure, due to the steric repulsions between the two benzenes, at the end the two aromatic rings form some angle different from zero. this is much conformer analysis
