二苯并噻吩结构和性质的理论研究

Theoretical Studies on Structure and Properties of Dibenzothiophene

为了探究煤中噻吩类有机硫化合物降解规律,采用密度泛函理论来对煤的一种含硫模型化合物进行量子化学方面的计算与研究。采用Materials Studio中的Dmol^3程序分析了与煤有关的含硫模型化合物二苯并噻吩(DBT)的结构和相关性质(键角键长、电荷、振动频率、热力学性质、分子反应活性及稳定性)。计算结果显示处于噻吩环结构中的C—S键键能和C—C键键能相等,噻吩环中的C—S键键能大于非环中的C—S键键能;预测噻吩中C—S键更难断裂;模型化合物中的S原子处HOMO伸展较大,是给电子的位置,S原子易失去电子发生反应。

In order to explore the degradation rule of thiophene organic sulfur compounds in coal,density functional theory was used to calculate and study the quantum chemistry of a sulfur model compound in coal.The structure and related properties(bond length,charge,vibration frequency,thermodynamic properties,molecular reactivity and stability)of dibenzothiophene(DBT),a sulfur model compound related to coal,were analyzed by using Dmol^3 program in Materials Studio.The results show that the C—S bond energy in thiophene ring structure is equal to that of C—C bond,and the C—S bond energy in thiophene ring is higher than that in non-loop.It is more difficult to cut the C—S bond in thiophene.The HOMO of the S atom in the model compound is larger,which is where the electron is given.