Molecular Simulation Studies on Basicity of Nitrogen-containing Compounds

查看全文 作　　者：Wang [1]Lixin;Zhou [1]Han;Dai [1]Zhenyu;Shen [2]Xizhou

机构地区：[1]SINOPEC Research Institute of Petroleum Processing, Beijing 100083;[2]Wuhan Institute of Technology

出　　处：《China Petroleum Processing & Petrochemical Technology》索引2009年第11卷第3期,共6页

基　　金：supported by the'973'project envisaged in the State Key Basic R&D Program(2006CB202505). 摘　　要：The DFT-based(density functional theory) ab initio quantum mechanical methods have been applied to study the basicity of the nitrogen-containing compounds in petroleum.The results have indicated that there is a distinct relationship between the protonation energy of nitrogen-containing compounds and their basicity.The more negative the protonation energy,the stronger the basicity is.It has been also found that aliphatic amines are more basic than pyridines or aromatic amines,and all these compounds are more basic than pyrroles.The addition of the aromatic rings can influence the basicity of anilines,while the 5- and 6-membered heterocyclic compounds function differently.The solvent properties may affect the basicity of these nitrogen-containing compounds. 关键词：碱性化合物碱性氮分子模拟碱度从头计算方法杂环化合物量子力学可能影响

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Molecular Simulation Studies on Basicity of Nitrogen-containing Compounds

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