[“DUŽINA
HEMIJSKE VEZE U BENZENOIDNIM UGLJOVODONICIMA”] [“BOND LENGTH
PREDICTION FOR BENZENOID HYDROCARBONS”],
Chem. Rev. (Hem. Pregl.),
44(3), 82-88 (Sep 2003).
Abstract.
Carbon-carbon bond length empirical prediction has started already
in 1930s, based on considerable set of crystallographic structures. Later
on it was applied to aromatic compounds by means of linear regression methods
and analytical curves. A historical review on the subject is described
in this work. The results of the authors’ research on bond length prediction
for planar benzenoid hydrocarbons, as well as on application of chemometrics
in this area, are presented also. The recent regression analysis by means
of chemometric methods resulted in two important findings. First, benzenoid
bond lengths in crystal are multivariate phenomenon closely related to
bond orders, bond neighbourhood and crystal packing effects. Second, the
established regression equations reach semi-empirical molecular orbital
calculations, and could be further improved.
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Keywords Plus.