Question

I want to have a reaction template involves combination of 2 radicals such as this one O=C1CCC(=O)[N]1.[H]>>[H]N1C(=O)C([H])([H])C([H])([H])C1=O.

A generic reaction template would involve [N] (with 1 radical electron and 2 unpaired electrons) attached to any 2 groups (or in a ring) and a radical [H] and these 2 get combined. So I tried something simple like this *-[N]-*.[H]>>*-[NH]-* as a SMARTS template but I didn't get what I want.

I would really appreciate it if you could help with this specific example and perhaps also provide some info

Answer 1

The SMARTS template for the reaction of a nitrogen radical with a hydrogen radical to form a nitrogen-hydrogen bond could be '[*:1][N:2].[H]>>[*:1][NH:2]', where *:1 and N:2 can vary depending on the groups attached to the nitrogen.

Step-by-step explanation:

The student has asked for help with creating a SMARTS reaction template that involves the combination of two types of radicals, specifically a nitrogen radical and a hydrogen radical. The nitrogen radical has one unpaired electron while having two additional unpaired electrons, and the hydrogen radical has one unpaired electron. The attempted SMARTS template '*-[N]-*.[H]>>*-[NH]-*' does not provide the desired results.

In the case provided, the student needs a template that allows a nitrogen radical to react with a hydrogen radical to form a new nitrogen-hydrogen bond. The correct representation of this reaction would be '[*:1][N:2].[H]>>[*:1][NH:2]', where *:1 represents any group or atom connected to the nitrogen and N:2 represents the nitrogen radical. This captures the generality of the groups attached to the nitrogen radical.

To provide further examples, if we consider a reaction between an alkyl radical and hydrogen chloride to form an alkyl chloride and a new radical, the template might be '[C*].[ClH]>>[C*Cl].[H]', which follows the chain propagation reaction mechanism.