Subject: Re: CCL:W:Double bond problem on transition metals

From: John Bushnell <bushnell = chem.ucsb.edu>
Date: Tue, 19 Apr 2005 15:18:42 -0700 (PDT)

This is a bit confusing:

     "SP+FREQ":  Single point followed by a frequency calculation?
                 Frequencies are calculated at local minima, so I
                 assume that you really did an optimization followed
                 by a frequency calculation?

     "cannot produce double bond":  How do you define a double bond
                 looking at results from a B3LYP calculation?  If you
                 don't see a "double bond" in some kind of visualization
                 software, it just means that the bond distance cutoffs
                 used in that program don't indicate a typical double
                 bond.  Perhaps from NBO or AIM analysis?  This isn't
                 clear.

   Without having any more information, it is quite possible that you
aren't finding the electronic configuration that you expected.  But it
isn't very clear what you did, or what it is you're not finding.

      - John Bushnell

On Tue, 19 Apr 2005, Chenk, , Huncu wrote:

> Hello All,
>
> I do SP+FREQ calculations of some transition metals on B3lYP/LANL2DZ 
> level with Gaussian03.
>
> For some of the compounds i.e. Cu2M=O, CuHM=O or Cu=M=O (M=Ti,Zr,Si...) 
> I cannot produce double bond between M and O or Cu and M. What should I 
> do to fix this problem?
>
> Many Thanks,
> Chenk Huncu
>
> che_hun = yahoo.com
> Osmangazi University
> Chemical Engineering Department
> Eskisehir