Make a ruler for a reaction of the attachment.

How to make a ruler for the reaction of the attachment?

Thanks very much.

Best regards,

YuanWei

Hi,

I moved this topic to the appropriate forum.

Best regards,

Akos

Anybody can give some suggestions? how to write or draw the rule for above reaction?

thanks in advance.

Well, I would not call this a reaction, however, i can be handled by Reactor. Please note, that it is no just a charge migraion, but hydrogen atoms always take part in the transformation. The reaction scheme is simple:

[H:3][C:2][C+:1]>>[H:3][C:1][C+:2]

Pleace noe, that hydrogens take part in the transformations as well.

The selecivity rule will helps to find the direction. You can choose various approaches, either calculating for the starting or he resulting structure.

charge(ratom(2)) 

just does the job. The charge moves to the most positive neighbour.

You can call reactor in a sequence (each step is performed separately) or in a single pass with the help of the new ratio opion.

$ react -r chargemigration.mrv 'CC(C)CCCC[CH2+]' -X 5
CCCCC[C+](C)C

Please see the reacion attached in mrv format preparedfor Reactor (includes your steps as examples).

thanks very much, it works well now.