T. Ha
May 1, 1974
Citations
0
Influential Citations
2
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The electronic ground state of nitroethylene in its planar and perpendicular conformations is studied by ab initio SCF calculations using Gaussian-lobe basis functions. The internal-rotation barrier of the nitro group has been calculated to be 6.02 kcal/mole. The dipole moment, the electric field gradient at the nitrogen and the diamagnetic contribution to the nuclear shielding for the protons have been calculated from the molecular wavefunction. Calculated and reported experimental values are in satisfactory agreement with each other. In terms of the population analysis, the electronic charge distribution has also been studied.