questions about mathematical isomer ?

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questions about mathematical isomer ?

Postby mscofield » Mon Aug 12, 2019 9:49 am UTC

Hi guys, I have a problem I want to consult with you.

My questions are as follows:
How do I find the number of structural and configurational isomers of a given compound? Is there any formula for the most accurate?
For a specific example, how would I find the number of structural and configurational isomers of a bromo compound C5H9Br formed by addition of HBr to 2-pentyne
Thanks for your help.
Good health.
Last edited by mscofield on Tue Aug 13, 2019 8:56 am UTC, edited 1 time in total.

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Eebster the Great
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Re: questions about mathematical isomer ?

Postby Eebster the Great » Mon Aug 12, 2019 3:38 pm UTC

There are going to be a lot. C5H9Br for instance has 1-bromo1-pentene, 1-bromo-2-pentene, ...-3-ene, ...-4-ene, 2-bromo-1-pentene, ...-2-ene, ...-3-ene, ...-4-ene, ...-5-ene, 3-bromo1-pentene, ...-2-ene, and ...-3-ene just among the substituted n-pentenes. But you also have bromocyclopentane, a variety of bromated methylcyclobutanes, and even ethyl- or dimethylcyclopropanes which might be possible to form, like 1-bromoethylcyclopropane. Depending on how strained you want to allow your hypothetical structure to be, you can get 3D tetrahedral structures too.

Software like Gaussian can find all possible configurations from incomplete coordinate files, but I'm not sure just a list of atoms would be enough (and also, that software is like $20k if you don't have it).

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