How to draw coordination compounds
Reaxys Training Center - Tutorial
April 19, 2023 Slide 2
Tutorial
In this tutorial you learn how to
• draw a coordination compound
April 19, 2023 Slide 3
Organometallic compounds in Reaxys
In Reaxys most of the inorganic and organometallic compounds are available with structures.
Coordination compounds are drawn with a ‘normal’ (single) bond from the central metal atom to the coordinating atom of the ligand, e.g.
Halogenides
Hydroxides
Cyanides
Thiocyanates
Isothiocyanates
Carbonyls
April 19, 2023 Slide 4
Drawing organometallic compounds
Coordination compounds with pi-ligands are drawn according to their bond characteristics, e.g. 5-cyclopentadienyl with 5 bonds from the central metal atom to each carbon atom of the ring.
pi-Bonds have to be drawn as undefined (“single or double”)
Cyclopentadienyl: Draw all ring bonds as “single or double”
Draw single bonds from the metal to each ring atom
AllylDraw all C-C bonds as “single or double”Draw a single bond from the metal to each carbon
OlefinsDraw a regular single bond between the carbon and the metal
April 19, 2023 Slide 5
Task: Draw the coordination compound Bis(diphenylphosphin)ferrocene
Draw the structure below using the structure editor Marvin Sketch
Note:
pi-Bonds have to be specified with Bond Type = “Single or double”
Double click here to draw a structure
April 19, 2023 Slide 7
Draw the above structure:
1. Click the MORE button, click on the Fe-symbol, click the drawing canvas to set the Fe atom.
2. Draw two 5-rings using the template.3. Draw the ring-metal-bonds using
the single bond-drawing tool.
If the ring-metal-bonds are difficult to draw enlarge the rings or move the Fe atom
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April 19, 2023 Slide 8
Change all ring-bonds to “Single or Double”
1: Use the Shift key from the keyboard plus the Selection tool (1) to mark all 5-ring-bonds. Atoms and bonds show green highlighting.2. Click Object >Bond > Type > Single or Double
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April 19, 2023 Slide 9
All 5-ring-bonds are now set as “single or double”
Draw the diphenyl-phosphin-substituents using the atom (1) and bond-tool (2) and the phenyl-template (3)
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Transfer query to query menu
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April 19, 2023 Slide 11
Tutorial
In this tutorial you learned how to
• draw a coordination compound using MarvinSketch as your structure editor.
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