Semiexperimental Equilibrium Structures for cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers
Abstract:Equilibrium molecular structures accurate to 0.001 Å and 0.2° have been determined for cis,cis- and trans,trans-1,4-difluorobutadiene by the semiexperimental mixed estimation method. In this method, structures are fitted concurrently to equilibrium rotational constants and bond parameters obtained from an intermediate level of electronic structure theory. The effect of fluorine substitution on the carbon backbone of butadiene is surprisingly small. Definitive energy differences for the ground states were compu… Show more
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