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碳酸二甲酯作为甲基化试剂的密度泛函理论研究与应用 被引量：5

Density Functional Theory on Dimethyl Carbonate as Methylation Reagent
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摘要 采用B3LYP交换相关势和6-31G(d,p)基组,通过密度泛函理论(DFT),在Tom asi's PCM模式下优化了碳酸二甲酯的结构,计算了其电荷密度分布、重叠集居数。根据计算结果选择了合适的反应条件,讨论了碳酸二甲酯作为甲基化试剂,与酚类物质及苯胺类物质发生反应的可能机理,为碳酸二甲酯作为甲基化试剂在有机合成方面的应用提供了有益的理论参考。在实验室条件下,以适当的Lew is酸为催化剂,由碳酸二甲酯与对苯二酚在极性溶剂中反应合成了对羟基苯甲醚,总收率高于文献值,理论推导与实验结果吻合良好。 DFT/B3LYP interexchange correlation potential and 6-31G(d,p) basis set are used under Tomas's PCM model to optimize the structure of dimethyl carbonate.Then it's single energy and charge density are calcutated.From the calculation,the best reaction condition is selected,and the reaction mechanism of dimethyl carbonate reacting with hydroxybenzene or aniline using Lewis acid as catalyze in polar reagent is defined.1,4-dimethoxyphenol was synthesized with dimethyl carbonate and Hydroquinone.The theoretical deduction coincids with laboratory result very well.
作者 张定林 魏锡文 刘毅敏
机构地区 重庆大学化学化工学院 第三军医大学化学教研室
出处 《重庆师范大学学报（自然科学版）》 CAS 2006年第4期64-67,共4页 Journal of Chongqing Normal University:Natural Science
关键词 密度泛函 碳酸二甲酯 反应机理 酚 苯胺 DFT dimethyl carbonate reaction mechanism hydroxybenzene aniline
分类号 O642.5+43 [理学—物理化学]
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参考文献13

  • 1[1]MEI F M,LI G X,NIE J,et al.A Novel Catalyst for Transesterification of Dimethyl Carbonate with Phenol to Diphenyl Carbonate..Samarium Trifluoromethanesulfonate[J].Journal of Molecular Catalysis A:Chemical,2002,184:465-468.
  • 2[2]ROBERT G D,AKANE K,TATSUYA Y,et al.Catalytic Methoxycarbonylation of 1,6-hexanediamine with Dimethyl Carbonate to Dimethylhexane-1,6-dicarbamate Using Bi(NO3) 3[J].Applied Catalysis A:General,2002,225:43-49.
  • 3[3]TOSHIHIDE B,MAMIKO F,AKIHIDE O,et al.Catalytic Synthesis of N-alkyl Carbamates by Methoxycarbonylation of Alkylamines with Dimethyl Carbonate Using Pb (NO3)2[J].Applied Catalysis A:General,2002,227:1-6.
  • 4[4]YOSHIO O.Dimethyl Carbonate for Environmentally Benign Reactions[J].Catalysis Today,1997,35:15-25.
  • 5[5]SREEKUMARA K,MATHEWB T,MIRAJKAR S P,et al.A Comparative Study on Aniline Alkylation Activity Using Methanol and Dimethyl Carbonate as The Alkylating Agents Over Zn-Co-Fe Ternary Spinel Systems[J].Applied Catalysis A:General,2000,201:1-8.
  • 6[6]MIN C Y,ZHONG M,LU Y X.Synthesis of Diphenyl Carbonate from Dimethyl Carbonate Andhenol Using O2-promoted PbO/MgO Catalysts[J].Catalysis Communications,2005,6:802 -807.
  • 7[7]TIANLONG S,SHU G,FENG S,et al.The Syntheses of Carbamates from Reactions of Primary and Secondary Aliphatic Amines with Dimethyl Carbonate in Ionic Liquids[J].Tetrahedron Letters,2002,43:8145-8147.
  • 8[8]SAMEDY O,SOPHIE T,ELISABETH B,et al.High Performance Method for O-methylation of Phenol with Dimethyl Carbonate[J].Applied Catalysis A:General,2003,241:227-233.
  • 9[9]SAMEDY O,SOPHIE T,ELISABETH B,et al.O-Methylation of Phenolic Compounds with Dimethyl Carbonate Under Solid/liquid Phase Transfer System[J].Tetrahedron Letters Pergamon,2002,43:2661-2663.
  • 10[10]ZHEN L S,XUAN Z J.Selective N,N-dimethylation of Primary Aromatic Amines with Dimethyl Carbonate in the Presence of Diphenylammonium Triflate[J].Journal of Molecular Catalysis A:Chemical,2004,213:193-198.

二级参考文献5

  • 1TAKEHIKO M, KAZUHIRO K, KIYOSHI C. The Vapor Phase of Phenols with Alkanol by Solid Acids[J].Kagagu Gijutsu Kenkysho,1989,5:84.
  • 2PRASAD B S, AJAI P, CHANDRA M S. Process for Preparation of Monoalkoxyphenol[P].Indian:158895,1987-02-14.
  • 3SERGE R. Etherfication of Phenols[P].EP:37535,1981-10-07.
  • 4EBERHARD F, OLAF S. Process for Monomethylation of Dihydroxybenzene Derives[P].Ger(East):DD287027,1991-02-14.
  • 5FU Y, BABA T, ONO Y. Vapor-phase Reaction of Catechol with Dimethy1 Carbonate : Part1. o-Methylation of Catechol over Alumina[J].Applied Catalyst A,1998,166:419-424.

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重庆师范大学学报（自然科学版）
2006年 第4期

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