摘要
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 ×105 Pa were consequently obtained. Based on our isodesmic reaction, standard formation heat （ΔfHθ） and standard formation free energy （ΔfGθ） of PBCZs were calculated. Furthermore, the relationship between thermodynamic parameters and the position and number （NPBS） of Brsubstitution were also discussed. To our interest, a good dependence can be observed among entro- py （Sθ）, ΔfHθ, ΔfGθ and NPBS. Ultimately, the theoretical stability order of isomers can be decided judging from the ΔfGθ value.
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 ×105 Pa were consequently obtained. Based on our isodesmic reaction, standard formation heat （ΔfHθ） and standard formation free energy （ΔfGθ） of PBCZs were calculated. Furthermore, the relationship between thermodynamic parameters and the position and number （NPBS） of Brsubstitution were also discussed. To our interest, a good dependence can be observed among entro- py （Sθ）, ΔfHθ, ΔfGθ and NPBS. Ultimately, the theoretical stability order of isomers can be decided judging from the ΔfGθ value.
基金
Supported by the NNSFC (20977046, 20737001)
NSF of Zhejiang Province (2008Y507280)
