Interference effect and the nature of the pi-bonding in 1,3-butadiene.

@article{Cardozo2010InterferenceEA,
  title={Interference effect and the nature of the pi-bonding in 1,3-butadiene.},
  author={Thiago M Cardozo and Gabriel Nascimento Freitas and Marco Antonio Chaer Nascimento},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 33},
  pages={8798-805}
}
The nature of the chemical bond in 1,3-butadiene is analyzed by applying the recently developed generalized product function energy partitioning (GPF-EP) scheme, which allows the calculation of the quantum mechanical interference contribution to the energy in a meaningful and intuitive fashion. The method is applied to investigate the breakage of the middle… CONTINUE READING