The thermodynamic function data, including total energy (ET), enthalpy ( H ), entropy ( S ), free energy (G ) and constant volume molar heat capacity ( CV ) for dibenzo-furan and 135 polybrominated dibenzo-furans (PBDF), were predicted by fully optimized calculation and frequency analysis at the B3LYP/6-31G* level.

Using partial least-squares (PLS) regression and electrotopological state indices (ESI), two quan- titative structure-property relationship models on photolysis half-lives (t1/2) of polychlorinated dibenzofurans (PCDFs) on spruce (Picea abies) needles and fly ash surfaces were developed.

Orientating group index(G) and atom distance index(S) are adopted to describe the molecular structure of polychlorinated dibenzofurans(PCDFs).

Quantitative structure-retention relationship (QSRR) studies of polychlorinated dibenzofurans with topological quantum method;

QSRR studies on the retention behavior on diverse gas chromatographic stationary of polychlorinated dibenzofurans(PCDFs);

Group modify index was adopted to describe the molecular structure of polychlorinated dibenzofurans (PCDFs),and a quantitative relati onship model between the RI,RRT value and the molecular structure index of PCDF s was established by linear regression.

Studying the LogKow of PCDFs To Use Density Functional Theory Based on Support Vector Machines;

Predicting the logK_(ow) of PCDFs with PM3 Quantum Chemical Descriptors;

Predicting the lgK_(ow) of PCDFs with ab-initio quantum chemical description;