I am wondering how to draw ferrocene molecule in Gaussview, should iron atom be hanged between two five-membered ring with no covalent bonds projecting from iron atom? or I should draw bonds? if i should draw bonds, to which atom it should be connected?
Dear Muhammad Khattab
If you are showing C-C bonds as single bonds in cyclopentadienyl rings, show the fourth valency is satisfied by the Fe atom. That means Fe has to bond with ten carbon atoms present in the two cyclopentadienyl rings. Please see the figures from the following ACS journals.
Links; https://pubs.acs.org/doi/10.1021/acs.organomet.9b00800 https://pubs.acs.org/doi/10.1021/om049243g https://pubs.acs.org/doi/10.1021/om700950r
However, another way to represent is to draw each C-C bond as one and a half bond, indicating the delocalization of electrons; then, there is no need to show bonds between Fe and C atoms. Please see the figure from the following ACS journal.
Link; https://pubs.acs.org/doi/10.1021/jp5074889
I hope the answer helps!
Thanks Vipin for sharing your knowledge. If your time permits, could you help me in setting up a clean drawn structure of my compound.
Dear Muhammad Khattab
You can also use the chem3d program for drawing your molecule. In chem3d, you can identify the center of two five-membered rings and place the Fe atom between two rings.
Thanks abdelatif.....so i should let iron atom hanged between 2 rings or i should draw single bond between iron and each carbon?
Dear Muhammad Khattab
I have attached an image and XYZ coordinates of ferrocene (staggered conformation). I have made these using another visualizing software called Chemcraft, a free version (we can use it for 150 days without purchasing a license). However, I am not aware of their terms and conditions if we use a demo version.
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