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利用Gaussian98软件包,采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法和使用3-21G基组对4,6-二异丙基二苯并噻吩等9种衍生物进行了计算机模拟优化和频率分析,考察了4,6-二异丙基二苯并噻吩及其衍生物的部分原子电子密度,部分键长、键角和二面角以及非键相互作用。计算机模拟结果显示取代基的电子效应不是影响噻吩类加氢脱硫过程的关键因素,而取代基的空间效应以及非键相互作用则会直接影响深度加氢脱硫的效果。
Nine kinds of derivatives, such as 4,6-diisopropyl dibenzothiophene, were computerized using the Gaussian98 software package using the hybrid density functional B3LYP method in density functional theory (DFT) and the 3-21G basis set Simulation optimization and frequency analysis. The partial atom electron density, partial bond length, bond angle, dihedral angle and non-bond interaction of 4,6-diisopropyl dibenzothiophene and its derivatives were investigated. Computer simulation results show that the electronic effects of substituents are not the key factors affecting the thiophene hydrodesulfurization process. The space effect of substituents and the non-key interactions will directly affect the effect of deep hydrodesulfurization.