20th Annual Student Research Conference
Science
Properties of Substituted Carbynes
Kelly A. Daniel
Dr. Eric V. Patterson, Faculty Mentor
Carbynes are a class of molecules that include a monovalent carbon atom with three nonbonding electrons. Information is known about the C-H molecule, however, substituted carbynes have not been studied extensively. Using computational chemistry, the properties of the C-H molecule will be compared to carbynes substituted with F, Cl, Br, NH2, and CN. The halogens will provide a trend in electronegativity while the NH2 and CN groups will demonstrate the effects of strong π−electron donating and withdrawing groups, respectively. The geometries and energies of the lowest energy doublet and quartet states of each will be calculated using the program Molcas. The properties of the doublet and quartet electronic states of each will be correlated against substituent parameters to create a free energy relationship.
Keywords: Computation, Carbynes, Electronic states
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 45-2
Location: VH 1212
Time: 1:30 pm