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Theoretical Study of Mechanism and Regioselectivity of 1,3-dipolar Cycloaddition of N-[methyl]-C-[5-nitro-2-furyl] Nitrilimine with Dimethyl 7-oxabicyclo[2,2,1]hepta-2,5-diene-2,3-dicarboxylate
Farid Moeinpour*
Author NameAffiliationE-mail
Farid Moeinpour* Department of Chemistry, School of Sciences, Islamic Azad University, Bandar Abbas Branch, Bandar Abbas 7915893144, Iran f.moeinpour@gmail.com 
Abstract:
The mechanism and regioselectivity of 1,3-dipolar cycloaddition of N-[methyl]-C-[5-nitro-2-furyl] nitrilimine with dimethyl 7-oxabicyclo[2,2,1]hepta-2,5-diene-2,3-dicarboxylate were investigated using activation energy calculations and density functional theory-based re-activity indexes. The reaction proceeds by an asynchronous concerted mechanism. The calculations are performed at the B3LYP/6-31G(d) level of theory and the obtained results are in agreement with experimental outcome.
Key words:  Regioselectivity, 1,3-dipolar cycloaddition, Nitrilimine, DFT-based reactivity index, B3LYP calculation
FundProject:
Theoretical Study of Mechanism and Regioselectivity of 1,3-dipolar Cycloaddition of N-[methyl]-C-[5-nitro-2-furyl] Nitrilimine with Dimethyl 7-oxabicyclo[2,2,1]hepta-2,5-diene-2,3-dicarboxylate
Farid Moeinpour*
摘要:
采用活化能和基于密度泛函理论B3LYP/6-31G(d)水平的计算方法研究了5-硝基-2-呋喃甲醛-N-甲腙和7-氧杂双环[2,2,1]-2,5-二烯基-2,3-庚二酸甲酯的1,3-偶极环加成反应的机理以及区域选择性,计算结果与实验值一致. 该反应通过异步协同机制进行.
关键词:  区域选择性,1,3-偶极环加成,密度泛函理论,B3LYP
DOI:10.1088/1674-0068/23/02/165-168
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