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用Gaussian 03程序,在B3LYP/6-31G*水平上全优化计算了吩噻嗪和135个多溴吩噻嗪系列化合物(PBPTHs)在298.15K和101.3kPa状态时的热力学参数.设计等键反应,计算了PBPTHs系列化合物的标准生成热(ΔfH)和标准生成自由能(ΔfG).同时研究了这些参数与溴原子的取代位置及取代数目(NPBS)之间的关系.结果表明:多溴吩噻嗪的热能校正值(Eth)、恒容热容(CV)、标准熵(S)、标准焓(H)以及标准自由能(G)与NPBS之间有很强的相关性(r2≥0.998).在相关方程中,溴原子的取代个数对多溴代吩噻嗪热力学数值的大小有很大影响.根据ΔfG的相对大小,从理论上求得异构体的相对稳定性顺序.
The thermodynamic parameters of phenothiazine and 135 polybrominated phenothiazine compounds (PBPTHs) at 298.15 K and 101.3 kPa were fully optimized at the B3LYP / 6-31G * level using the Gaussian 03 program. , The standard heat of formation (ΔfH) and standard formation free energy (ΔfG) of the PBPTHs series compounds were calculated and the relationship between these parameters and the positions and number of substitution of bromine atoms (NPBS) was also studied.The results showed that: The thermodynamic correction values (Eth), constant volume heat capacity (CV), standard entropy (S), standard enthalpy (H) and standard free energy (G) (R2 ≥ 0.998) .In the correlation equation, the number of bromine substitutions has a great influence on the thermodynamic value of polybrominated phenothiazines.According to the relative size ofΔfG, the isomers The relative stability of the order.