phetsims / build-a-molecule

"Build a Molecule" is an educational simulation in HTML5, by PhET Interactive Simulations.
GNU General Public License v3.0
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Resonance bond rendering differs from Java/PubChem #207

Open arouinfar opened 3 years ago

arouinfar commented 3 years ago

For https://github.com/phetsims/QA/issues/538 and possibly related to https://github.com/phetsims/build-a-molecule/issues/151.

Occasionally, a double bond is rendered as a single bond in the ball-and-stick representation. Here are a few instances:

Molecule Sim PubChem 3D
Phosgene image image
1,1-dicholoroethylene/vinylidene chloride Screen Shot 2020-08-26 at 1 23 24 PM image
acetic acid methyl ester/methyl acetate Screen Shot 2020-08-26 at 2 11 16 PM image

These structures are regular neutral molecules (not ions or radicals) so I'm not sure why the double bonds are incorrectly rendered.

arouinfar commented 3 years ago

@Denz1994 these structures are correctly rendered in the Java sim. image image image

arouinfar commented 3 years ago

@Denz1994 I tested several older dev versions, and it doesn't appear to be a new issue. It existed in dev.50 (post- #151) and dev.40 (pre- #151).

arouinfar commented 3 years ago

I think I've figured it out. These molecules have resonance bonding, which means there is a delocalized electron. The most probable location for that electron would be where PubChem shows a double bond.

image

image

A classic example of a molecule with resonance bonding is benzene. PubChem shows double bonds in its 3D rendering image image

I no longer think this is a bug, so I will close this issue and add a note about resonance structures to the Teacher Tips.

arouinfar commented 3 years ago

On second thought, I am going to reopen and defer. It would be nice to understand the difference between the Java and HTML5 behavior, but it should not impact publication.

oliver-phet commented 3 years ago

A user report this behavior:

3d image of propionic acid does not show double bond between C and O in carboxyl group image image

oliver-phet commented 4 months ago

Another user reported:

Playground mode - Acetone does not show the double bond between oxygen and carbon.