| Abstract: | T The molecular structures of 135 poly-bromine carbazole (PBCZs) compounds were fully optimized at the B3LYP/6-31G* level, and their thermodynamic properties at 98.15 K,1.013 x 10~5 Pa were consequently obtained. Based on our isodesmic reaction, standard formation heat (△_fH~θ) and standard formation free energy (△_fG~θ) of PBCZs were calculated. Furthermore, the relationship between thermodynamic parameters and the position and number (N_(PBS)) of Brsubstitution were also discussed. To our interest, a good dependence can be observed among entropy (S~θ), △_fH~θ, A_fG~θ and N_(PBS). Ultimately, the theoretical stability order of isomers can be decided judging from the △_fG~θ value. |
