On 3/15/2013 2:11 PM, Michael Evans wrote:
There seems to be a philosophical and technological debate brewing
here. Rigorously, the lone pairs of CO2 are not sp2-hybridized; a
canonical calculation of the MOs reveals that.
I do not think that CARTOON orbitals inspire a philosophical debate; :-)
I am strictly after the technical aspects.
But on another note, how would Jmol even know where to put the sp2
hybridized lone pairs? The two ends of CO2 would have to know
something about each other, since the lone pairs ought to be at right
angles (I hope we can agree on that...). It seems a technological
impossibility to lay down sp2 or even px and py lobes on the oxygens.
That is part of my question: is there a simple way (within lcaoCartoon)
to draw sp2 lobes on oxygens and to do it in the correct relative
orientation. As is, Jmol draws sp lobes on oxygens. (There is a similar
limitation for other linear molecules and other hybridization types).
p orbitals can be draw correctly by "manually" selecting their
orientation (px, py, or pz). Would it be possible to similarly define
planes for lone pair lobes?
PM
Sounds like independent isosurfaces are the way to go.
On Friday, March 15, 2013, Pshemak Maslak wrote:
On 3/15/2013 1:42 PM, Simone Sturniolo wrote:
I think the point here is that CO2 has simple sp hybridization,
not sp2...
We are talking about lone pairs on oxygens (not about carbon
hybridization).
PM
2013/3/15 Pshemak Maslak <p...@chem.psu.edu>
On 3/11/2013 2:18 PM, Robert Hanson wrote:
Since when are they sp2 ? ;)
Since freshman chemistry covered hybridization?
I am guessing that there is no simple fix...
PM
On Mon, Mar 11, 2013 at 12:40 PM, Pshemak Maslak
<p...@chem.psu.edu> wrote:
On 3/11/2013 12:58 PM, Robert Hanson wrote:
Good catch, Michael. Yes, it's specifically a problem
with "-sp3d" -- easily fixed.
See http://chemapps.stolaf.edu/jmol/Jmol-13.zip and
http://chemapps.stolaf.edu/jmol/jsmol.zip
Bob
I have lcaocartoon-related questions. For CO2 (for
example) the sp2 lone pair lobes are shown as the sp
lobes instead. Similar outcome is observed for other
linear molecules. Is that a general limitation?
I know that the cartoons lobes can be drawn and
oriented (per demand) using "isosurface" command, but
the lonepair dots are much harder if one wants them to
keep up with molecular rotations and not eclipse each
other at some orientations.
Is there a simple way to deal with these issues?
Thanks,
PM
On Sun, Mar 10, 2013 at 2:19 PM, Michael Evans
<evan...@illinois.edu> wrote:
Jmol'ers,
--
---
Michael Evans
Department of Chemistry
University of Illinois, Urbana-Champaign
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