> "Bond order" is certainly an ambiguous term. Within in some simple > models one has just simple 0.5, 1.5, 2.5. Within more sophisticated > models even "1" bond order is seen as a crude approximation. Unless > someone comes up with a color code for fractional bond order (could be > cool, by the way), I think Jmol must err in the "simple" direction.
My primary interest is still in Jmol as an introductory teaching tool ... so I agree that keeping to the simple model is best for now. > 0.5 > > I could imagine wanting to show 0.5-bond order if the desire is to > depict a transition state such as: > > A: + B---C --> [ A- -B- -C] --> A---B + :C > > > where B has two partial bonds in that middle structure. This is certainly > very common. Hmmm ... OK > 1.5 > > One can certainly imagine wanting to show a system: > > X==Y---Z > > with 1.5 partial bond order between XY and YZ. OK > 2.5 > > In the transition state for the Diels-Alder reaction of an alkyne with a > diene > I could imagine that one might want to depict a 2.5 bond between the two > carbon > atoms of the alkyne in this transition state. > > 3.5 is probably a stretch; there are certainly known compounds with 4.0 > bond order. > These are metal-metal (tungsten-tungsten) compounds, I think. OK > None of these are "aromatic" -- implying delocalization in > a ring, as you state, > Miguel. "Aromatic" is just a subset of "delocalized" so I > would think simply giving a number rather than the word > "aromatic" would be better. OK ... maybe :-) The 1.5/aromatic bond is in ... because it is already implemented. The other 'half bonds' must stay on the wish list. > As for H-bonds, if it's easy > to implement, great, otherwise just use 0.5. Not sure what you are saying. Hbonds are already in there as a special case. Rendered as dotted lines. Is there something special you want with H-bonds? Miguel ------------------------------------------------------- This SF.net email is sponsored by: IT Product Guide on ITManagersJournal Use IT products in your business? Tell us what you think of them. Give us Your Opinions, Get Free ThinkGeek Gift Certificates! Click to find out more http://productguide.itmanagersjournal.com/guidepromo.tmpl _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
