2010 Student Research Conference:
23rd Annual Student Research Conference

Computational Studies of Singlet and Triplet Carbenes
Therese M. Gerbich
Dr. Eric V. Patterson, Faculty Mentor

For a long time, the structure of propynylidene (HCCCH) was under debate. Its triplet nature was established by loss of stereochemistry after addition to a double bond, but the structural implications of its diradical character were not well understood. The structure is now accepted to be a twisted structure with C2 symmetry, with two α-spin electrons able to act as radicals. In order to determine how asymmetrical perturbation would affect the parent system and the placement of the unpaired electrons, computational characterization of the system was undertaken. In addition to the parent system, asymmetrically phenyl-substituted systems were also studied. In order to ascertain the affect of nuclear kinetic energy on these structures, atom-centered density matrix (ADMP) calculations were used to determine time-averaged structures of these molecules.

Keywords: carbene, diradical, admp, computational


Presentation Type: Oral Paper

Session: 52-5
Location: MG 1098
Time: 3:45

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