Interference Effect and the Nature of the π-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...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8798-8805
Main Authors: Cardozo, Thiago Messias, Nascimento Freitas, Gabriel, Nascimento, Marco Antonio Chaer
Format: Article
Language:English
Subjects:
Butadienes - chemistry
Ethylenes - chemistry
Kinetics
Molecular Dynamics Simulation
Quantum Theory
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp101785p