Ab Initio Calculations of the Equilibrium Structure of Cyclobutane

@inproceedings{2001AbIC,
  title={Ab Initio Calculations of the Equilibrium Structure of Cyclobutane},
  author={},
  year={2001}
}
  • Published 2001
The equilibrium structure of cyclobutane has been calculated by single determinant restricted Hartree-Fock theory using an extended basis set of Gaussian orbitals augmented by polarization functions. The molecule is found to be nonplanar with a degree of puckering of 0.23 8, and a barrier to planarity of 0.9 kcal mol-'. Tilting of the methylene groups… CONTINUE READING