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摘要: |
采用Gassian98软件包,利用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,对H原子采用3-21G基组,其它原子采用6-31G (d)基组,对噻吩衍生物的结构进行了优化,研究结果表明,取代基既有电子效应,又有空间效应,对噻吩衍生物与脱硫催化剂的作用可能产生很大影响。 |
关键词: 噻吩衍生物 脱硫工艺 密度泛函理论 DFT 电子效应 空间效应 石油 成品油 |
DOI: |
分类号:TE624.1 |
基金项目: |
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The Theoretic Study on Properties of Modified Thiophene Derivatives for Desulfurization |
Lu Renqing Gu Jun Liu Chenguang
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Abstract: |
The electronic properties of 2-isopropylthiophene and its bromo- as well as chloro- derivatives are studied using Gaussian 98 software package with B3LYP hybrid method of density functional theory at 3-21G basis set level for hydrogen atoms and 6-31G (d) |
Key words: desulfurization, modification, density functional theory (DFT), basis set |