Equilibrium structures for butadiene and ethylene: Compelling evidence for π-electron delocalization in butadiene
Abstract
Equilibrium structures have been determined for s-trans-1,3-butadiene and ethylene after adjusting the rotational constants obtained from rotational spectroscopy by vibration−rotation constants calculated from the results of quantum chemical calculations. For butadiene, the formal CC bond length is 1.338 Å, and the formal C−C bond length is 1.454 Å. For ethylene, the CC bond length is 1.3305 Å. These values appear to be good to 0.001 Å. It is shown for the first time that π-electron delocalization has the structural consequences of increasing the length of the formal double bond by 0.007 Å and decreasing the length of the formal single bond by 0.016 Å. Comparisons are made with structures computed with several quantum chemical models. The MP2/cc-pVTZ results agree best with the new re structure.
Repository Citation
Craig, Norman C., Peter Groner, and Donald C. McKean. 2006. "Equilibrium structures for butadiene and ethylene: Compelling evidence for π-electron delocalization in butadiene." Journal of Physical Chemistry A 110(23): 7461-7469.
Publisher
American Chemical Society
Publication Date
1-1-2006
Publication Title
Journal of Physical Chemistry A
Department
Chemistry and Biochemistry
Document Type
Article
DOI
https://dx.doi.org/10.1021/jp060695b
Language
English
Format
text
