2010 Student Research Conference:
23rd Annual Student Research Conference

Effects of Symmetrical Substitution on Triplet Propynylidene
Chris Jeffrey
Dr. Eric V. Patterson, Faculty Mentor

Propynylidene and its derivatives are triplet diradicals with unusual molecular geometries. These geometries may fluctuate significantly on a short time scale. Atom-centered density matrix propagation (ADMP), a form of ab initio molecular dynamics, has been used to determine time-averaged geometries for propynylidene and a number of symmetrically substituted derivatives. Our results will lead to a better understanding of the molecular geometries and properties of these and other related interstellar organic molecules.

Keywords: triplet, Propynylidene, benzene, symmetrical, functionality, carbene, diazo, computational chemistry


Presentation Type: Oral Paper

Session: 52-4
Location: MG 1098
Time: 3:30

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