Drawing ligands in WebMO

Submitted by Anthony L. Fernandez / Merrimack College on Thu, 07/19/2012 - 17:02

I am wondering if anyone can suggest an easy way to draw ligands with dative bonds to metals in the editor in WebMO.  Specifically, if I want to attach an ammonia ligand to a metal I usually follow these steps:

  • draw an N attached to the metal;
  • give the N a +1 charge;
  • add the hydrogens;
  • give the N a neutral charge.

This can be an issue and sometimes causes problems with the geometry optimization.  Any suggestions would be greatly appreciated.

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Need some molecules calculated?

Submitted by Lori Watson / Earlham College on Thu, 06/17/2010 - 08:23
Do you have some molecules you'd like to have some calculations on?  I've got three research students with me this summer who I know would love to help!  We mostly use density functional theory to calculate things like geometry, transition states, reaction energies, molecular orbitals, etc.  If you have an inorganic (no more than 2 metals) system (or even an organic one) you'd like calculated, let me know!
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MO diagrams for NO and CO

Submitted by Nancy Williams / Scripps College, Pitzer College, Claremont McKenna College on Thu, 09/25/2008 - 19:12

OK, so we all love the homonuclear diatomics, and how the 2p sigma is *below* the 2p pi for O2 and F2, almost equal at N2, and above 2p pi for C2, B2, etc.

 CO looks a lot like N2, but it's asymmetric...the 2p sigma is the HOMO. Disturbingly, the gap seems to be *larger* than in N2...why is that?!? Being isoelectronic, it seems like it should be about the same, but there should be *more* contribution from the oxygen orbitals in the *bonding* orbitals since O is more electronegative than C.

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