21st Annual Student Research Conference
Computational Chemical Studies on Substituted Carbynes
Kelly A. Daniel
Dr. Eric V. Patterson, Faculty Mentor
Carbynes are monovalent carbon molecules with three non-bonding electrons. These molecules are found in interstellar space and may be involved in the creation of amino acids; they have also been found as intermediates for combustion reactions. So far, there have not been any studies on the substitution effects on the doublet/quartet gap. DFT and CASSCF calculations were carried out on a series of substituted carbynes, with NBO analysis to identify orbital interactions. Each substituted carbyne had a doublet ground state which could be stabilized by an electron donating substituent. This trend correlates well with σR and also with the second order perturbation energy.
Keywords: Computation, Carbynes
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 44-1
Location: VH 1320
Time: 2:45