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采用密度泛函理论方法计算了135个多溴代吩噁噻在298.15 K和101.325 kPa时其理想气体状态的一些热力学性质的数值;研究这些性质与溴原子取代数目和位置的关系;预测多溴代吩噁噻异构体的相对稳定性。结果表明:多溴代吩噁噻的热力学性质与溴原子取代数目和位置有良好的相关性,相关系数平方R~2值接近1.000;多溴代吩噁噻异构体的相对稳定性主要由能量因素所决定且与多氯代吩噁噻基本一致;吩噁噻的溴化作用与氯化作用,随卤原子数目的增加在热力学上难易程度的变化情况不同。
Some thermodynamic properties of 135 polybrominated phenoxazines at 298.15 K and 101.325 kPa were calculated by using the density functional theory method. The relationship between these properties and the numbers and positions of substitution of bromine atoms was studied. Relative stability of the phenoxazine isomers. The results showed that the thermodynamic properties of polybrominated phenoxathiin were in good correlation with the number of substituted bromine atoms and their positions. The square of the correlation coefficient, R ~ 2, was close to 1.000. The relative stability of the polybrominated phenoxazine was mainly determined by The energy factor determines and is consistent with polychlorinated phenothiazine. The bromination and chlorination of phenoxazine are thermodynamically different with the increase of the number of halogen atoms.