Predicting bond-currents in polybenzenoid hydrocarbons with an additivity scheme

Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity.

A self-consistent estimation method for the thermochemical properties of polycyclic aromatic hydrocarbons (PAH) is presented. This method is based on enthalpies of formation (DeltaHf(degrees), entropies (S(degrees)298, and heat capacities (C(degrees)p obtained from B3LYP/6-31G(d) calculations of the total energies and frequencies for 139 PAHs, including C(60) and C(70) fullerenes. The enthalpie...

Partitioning and Additivity of the Chemical Bond

One of the oldest and most useful concepts in chemistry is that of the chemical bond. While the current understanding of a chemical bond has become relatively sophisticated, the original representation of a single bond between two atoms by a line and a double bond by two lines, dates from Odling (1860) and Kekule (1861). Although the theory of the chemical bond has enjoyed considerable developm...

Predicting Bond Lengths in Planar Benzenoid Polycyclic Aromatic Hydrocarbons: A Chemometric Approach

Two hundred and twenty-three aromatic carbon-carbon bond lengths in high precision crystal structures containing 22 planar condensed benzenoid polycyclic aromatic hydrocarbons (PB-PAHs) were related to the Pauling pi-bond order, its analogue corrected to crystal packing effects, the number of hexagonal rings around the bond, and the numbers of carbons atoms around the bond at topological distan...

On Additivity of Heats of Atomization of Benzenoid Hydrocarbons

Cross Additivity - an Application

We try to show that Discriminant Analysis can be considered as a branch of Statistical Decision Theory when viewed from a Bayesian approach. First we present the necessary measure theory results, next we briefly outline the foundations of Bayesian Inference before developing Discriminant Analysis as an application of Bayesian Estimation. Our approach renders Discriminant Analysis more flexible ...