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本文在298.15 K和1.013×10~5Pa时,根据密度泛函理论(DFT),使用Gaussian 03程序,在B3LYP/6-31G(d)水平上计算117个多溴二苯噻吩系列化合物(PBDTs),得各分子的热力学性质。设计等键反应,计算PBDTs系列化合物的标准生成热Δ_fH~(?)和标准生成自由能Δ_fG~(?)。同时用程序Origin7.5将这些热力学参数与溴原子的取代位置及取代数目线性回归,求出相关方程,研究表明:热力学参数、标准生成热、标准生成自由能与溴原子的取代位置及取代数目之间关系极密切。根据标准生成自由能的相对大小,本文从理论上求得该化合物异构体的相对稳定性顺序。本文研究该化合物热力学性质及其稳定性,对于研究其生成、降解以及对环境的潜在威胁具有重要意义。
In this paper, we calculated 117 polybrominated diphenylthiophene compounds (PBDTs) at B3LYP / 6-31G (d) level using the Gaussian 03 program based on density functional theory (DFT) at 298.15 K and 1.013 × 10 ~ , The thermodynamic properties of the molecules. The isosteric reaction was designed to calculate the standard heat of formation Δ_fH ~ (?) And the standard free energy of formation Δ_fG ~ (?) Of the PBDTs series compounds. At the same time, Origin7.5 is used to linearize these thermodynamic parameters with the substituted positions and substitution numbers of bromine atoms, and the correlation equation is obtained. The results show that the thermodynamic parameters, the standard heat of formation, the standard free energy of formation and the substitution positions and substitution numbers of bromine atoms Very close relationship between. According to the relative size of free energy generated by the standard, this article theoretically obtained the relative stability of the order of the compounds. This study of the thermodynamic properties of the compound and its stability, for the study of its generation, degradation and the potential threat to the environment is of great significance.