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我们采用从头计算的密度泛函理论方法在B3LYP水平上,其中H原子采用3-21G基组,C原子采用6-31G(d)基组,S原子采用6-31G+(d)基组对2-甲基噻吩,苯并噻吩,2-甲基苯并噻吩,二苯并噻吩,4-甲基-二苯并噻吩,4,6-二甲基二苯并噻吩等噻吩衍生物进行了几何优化.研究结果表明电子性质可影响噻吩衍生物的加氢脱硫活性,但空间因素对噻吩衍生物的加氢脱硫活性影响很大,从而证实了提高噻吩衍生物加氢脱硫活性方案的可行性.
We use ab initio density functional theory at the B3LYP level, where the H atom uses a 3-21G basis set, the C atom uses a 6-31G (d) basis set, and the S atom uses a 6-31G + (d) basis set pair 2 - Thiophene derivatives such as methylthiophene, benzothiophene, 2-methylbenzothiophene, dibenzothiophene, 4-methyl-dibenzothiophene and 4,6- dimethyl dibenzothiophene were subjected to geometry The results show that the electronic properties can affect the hydrodesulfurization activity of thiophene derivatives, but the space factor has a great influence on the hydrodesulfurization activity of thiophene derivatives, which confirms the feasibility of improving the hydrodesulfurization activity of thiophene derivatives.