Chemistry

Molecular Modeling

Molecular Modeling



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Post-SCF Methods: Propargylene

How important the choice of the appropriate basic set and the appropriate method is for solving a problem will be explained using the example of propargylene. By clicking on the drawn molecular structures, you can display the 3D structure in an extra window in this chapter.

There are three C.3H2-Isomers, all of which have the structure of a carbene.

Cyclopropenylidene and vinylidene carbene are singlet carbenes that were found by radio astronomy in molecular clouds in interstellar space. Although the three isomers easily interconvert, no propargylene was found in interstellar space.

Through calculations at a high theoretical level (QCISD and QCISD (T) / 6-31G *), rotation lines from the astronomical measurements could be assigned to propargylic.