Computational Methods for Bullvalene
Tricyclo(220.127.116.11)deca-2,7,9-triene (bullvalene) is a unique molecule in that all of its bond are constantly rearranging. This constant rearrangement is also is known as the cope rearrangement. The kinetic parameters of this rearrangement have been determined experimentally, but the computational method that demonstrates the highest accuracy for this system has yet to be determined. The initial determination of the ground state and transition state of bullvalene were determined through ab initio methods using the 6-311G++ basis set. The Gaussian and Complete Basis Set methods were used to calculate the kinetic parameters of bullvalene’s ground and transition state. The accuracy was determined from comparison to previously reported experimental values.
Fujimoto, Kiyo, "Computational Methods for Bullvalene" (2016). 2016 Undergraduate Research and Scholarship Conference. Paper 89.