Interference effect and the nature of the pi-bonding in 1,3-butadiene.
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 C-C bond, and the rotation along the torsional angle defined by the carbon atoms. A comparison between bonding in ethylene and butadiene is also performed. It is shown that bond delocalization plays no role in the properties of a conjugated molecule and that existing alternative explanations should be revisited.
Instituto de Química, Universidade Federal do Rio de Janeiro, Cidade Universitaria, CT Bloco A, Sala 412, Rio de Janeiro - RJ - Brazil.
Thiago Messias
TM
Cardozo
Gabriel
G
Nascimento Freitas
Marco Antonio Chaer
MA
Nascimento
D002070:Butadienes / Q000737:chemistry*; D005030:Ethylenes / Q000737:chemistry; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory
D002070:Butadienes; D005030:Ethylenes; C036216:ethylene; C031763:1,3-butadiene