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Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)(2) catalyst
Zhao, Liyan; He, Peng; Wang, Liguo; Ammar, Muhammad; Cao, Yan; Li, Huiquan
2017
Conference Name13th International Conference on Carbon Dioxide Utilization (ICCDU)
Source PublicationArticle; Proceedings Paper
Volume281
IssueSI
Pages392
Conference DateJUL 05-09, 2015
Conference PlaceSingapore, SINGAPORE
Abstract

The catalytic synthesis of dimethylhexane-1,6-dicarbamate (HDC) from 1,6-hexanediamine (HDA) and dimethyl carbonate (DMC) over a series of homogeneous catalysts (e.g., metallic nitrates and acetates) were investigated. Mn(OAc)(2) was found to be the most effective catalyst for this reaction. Under the optimum reaction conditions (reaction temperature of 363 K, DMC-to-HDA molar ratio of 4:1, catalyst concentration of 7 wt% (based on HDA), and reaction time of 5 h), HDC yield can reach as high as 98.0% with HDA totally converted. Online in-situ Fourier Transform Infrared (FTIR) and Density Functional Theory (DFT) calculations were used together to investigate the interactions between Mn(OAc)(2) and substrates. The results indicated that both of HDA and DMC had interactions with Mn(OAc)(2), but the energy barriers of the transition states (TS) of DMC (DMC-TS) was higher than that of HDA (HDA-TS), which meant that HDA was easier to interact with Mn(OAc)(2) to form new complex than DMC. The whole process can be proposed that, the new species II, which was formed by the interaction of HDA and Mn(OAc)(2), attacked carbonyl carbon of DMC to generate intermediate HMC and finally to HDC. The experimental data and calculation results are in good agreement with each other. (C) 2016 Elsevier B.V. All rights reserved.

KeywordDimethyl Carbonate (Dmc) Zinc Acetate Dimethylhexane-1,6-dicarbamate (Hdc) Polyatomic-molecules Mechanism Diethyl Carbonate Homogeneous Catalyst Transition-states Alkyl Carbamate Methoxycarbonylation 1,6-hexamethylenediamine Dicarbamate Methanol Dioxide
DOI10.1016/j.cattod.2016.02.059
WOS IDWOS:000390623300020
Citation statistics
Document Type会议论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/28948
Collection中国科学院过程工程研究所
Recommended Citation
GB/T 7714
Zhao, Liyan,He, Peng,Wang, Liguo,et al. Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)(2) catalyst[C],2017:392.
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