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.
Cardozo
Thiago Messias
TM
Instituto de Química, Universidade Federal do Rio de Janeiro, Cidade Universitaria, CT Bloco A, Sala 412, Rio de Janeiro - RJ - Brazil.
Nascimento Freitas
Gabriel
G
Nascimento
Marco Antonio Chaer
MA
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