Fe(CO)3 complex

 

Hello everyone,

I'm trying to find the best structure possible to draw Fe(CO)3 complexes and being able to find the corresponding structure with JChem. However, I'm not able to find those complexes with coordination bonds neither when drawing each carbonyl with the different charges (see different examples in attachment; the CO abreviation does'nt exist). If I put covalent bonds, the Molecular Weight is obviously then different than the real one.

Moreover, I would like to indicate the stereochemistry on this kind of coordination bond. Is it possible ?

Thank you for your help,

Vincent

Hello Vincent,

Thank you for your question.

We found that two  - where all bonds of Fe are coordinative - out of your example structures are correct, and JChem have to find them. With which JChem version, database table type, and search type have you experienced the missing hits?

Unfortunately, indication of stereochemistry is not possible in combination with the coordinative bond type.

As for the abbreviated groups there is a possibility to create user defined abbreviated groups as well. See  documentation here: http://www.chemaxon.com/marvin/help/sketch/sketch-basic.html#abbreviatedgroups

Best regards,

Krisztina

Hello Krisztina,

we have some trouble with multicenters in the 5.8 version of MarvinSketch that we use in our soft.
So, the third way to draw Fe(CO)3 (only with covalent bonds) is for us the best one at that time.

Have you envisioned to allow stereochemistry on coordination bonds in the future ?

Thank you,

Vincent

Hello Vincent,

I am sorry to say but extension of stereochemistry on coordinative type bonds is not part of our future plans at the moment. We have not received until now any request regarding this question.

However, we have the "Attached data" feature implemented which provides the opportunity to attach any data to atoms and brackets. This option may be applicable for attaching stereo information to a stereocenter with coordinative bonds. See how to use "Attached data"  in these pages:

http://www.chemaxon.com/marvin/help/sketch/sketch-chem.html#attacheddata />
http://www.chemaxon.com/jchem/doc/user/query_features.html#attached_data

http://www.chemaxon.com/jchem/doc/user/query_attacheddata_searchoptions.html

See my examples attached where [DUP] data (R or S) are attached to the Fe center.

Let us know if you have any questions or need any further clarification.

Best regards,

Krisztina

Hello Krisztina,

thank you for this information.
It may be interesting to add some comments about stereochemistry and in particular relative configuration of coordinative bonds.
I think "Attached data" should be sufficient to indicate stereochemistry of Fe(CO)3 that is commonly used for resolution of a racemic mixture with a metal complex.

Best regards,

Vincent