From: Hens B. <h.b...@cm...> - 2006-06-07 11:52:26
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Jonathan Gutow wrote: >Bob, > I think I see where you are going, but am a little worried. >If it is a cartoon, it needs to be clear that it is. > ...... > I think a tool like Jmol should be used to provide as >accurate a representation of things as we can. Thus in relation to >orbitals the use of .cube and .jvxl files seems like a good idea. I >do see how someone might want to think about the orbitals on a >molecule in terms of the cartoon orbitals, but I still think that >learning to use the more complete MOs is better. > Yes, I agree with the last statement. However, I can also imagine applications where a cartoon better explains what you're trying to tell. As is done in pictures in text books, showing a cartoon of a pi system instead of a more complicated MO. In particular I'm thinking of showing free electron pairs (a subject which returns regularly in this forum), for instance as a cartoon of an sp3 (or sp2, or ...) orbital on a nitrogen atom. Is that an option, Bob? Often the calculated MO describing this f.e.p. shows many more contributions that you don't want to show at this point. [Now we can prepare ourselves for the discussion on how to show the 2 fep's on a carbonyl oxygen] Hens |