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.
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).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.
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). PM2013/3/15 Pshemak Maslak <[email protected]> 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... PMOn Mon, Mar 11, 2013 at 12:40 PM, Pshemak Maslak <[email protected]> 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 BobI 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, PMOn Sun, Mar 10, 2013 at 2:19 PM, Michael Evans <[email protected]> wrote: Jmol'ers,-- --- Michael Evans Department of Chemistry University of Illinois, Urbana-Champaign ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_mar _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
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