1. How to draw coordination compounds
April 19, 2017
How to draw coordination compounds
Reaxys Training Center - Tutorial

2. Tutorial In this tutorial you learn how to
April 19, 2017
Tutorial
In this tutorial you learn how to
draw a coordination compound
April 19, Slide 2

3. Organometallic compounds in Reaxys
April 19, 2017
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, Slide 3

4. Drawing organometallic compounds
April 19, 2017
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
Allyl
Draw all C-C bonds as “single or double”
Draw a single bond from the metal to each carbon
Olefins Draw a regular single bond between the carbon and the metal
April 19, Slide 4

5. Task: Draw the coordination compound Bis(diphenylphosphin)ferrocene
April 19, 2017
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”
April 19, Slide 5

6. Double click here to
draw a structure

7. Draw the above structure:
April 19, 2017 2 3 1
Draw the above structure:
Click the MORE button, click on the Fe-symbol, click the drawing canvas to set the Fe atom.
Draw two 5-rings using the template.
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
April 19, Slide 7

8. Change all ring-bonds to “Single or Double”
April 19, 2017 1 2
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
April 19, Slide 8

9. All 5-ring-bonds are now set as “single or double”
April 19, 2017
All 5-ring-bonds are now set as “single or double”
April 19, Slide 9

10. Draw the diphenyl-phosphin-substituents using the
April 19, 2017 3 1 2
Draw the diphenyl-phosphin-substituents using the
atom (1) and bond-tool (2) and the phenyl-template (3) 4
Transfer query to query menu

11. Tutorial In this tutorial you learned how to
April 19, 2017
Tutorial
In this tutorial you learned how to
draw a coordination compound using MarvinSketch as your structure editor.
April 19, Slide 11