Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)₂ catalyst

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• 作者：Liyan Zhao^a ; ^b ; Peng He^a ; Liguo Wang^a ; Muhammad Ammar^a ; ^b ; Yan Cao^a ; ^{ycao@ipe.ac.cn} ; Huiquan Li^a
• 关键词：DFT ; Density Functional Theory ; DMC ; dimethyl carbonate ; DNP ; doubled numerical basis set with a set of polarization functions ; FID ; flame ionization detector ; GC&ndash ; MS ; gas chromatography&ndash ; mass spectrometry ; HDA ; 1 ; 6-hexanediamine ; HDC ; dimethylhexane-1 ; 6-dicarbamate ; HDI ; hexamethylene diisocyanate ; IRC ; intrinsic reaction coordinate ; GGA ; generalized gradient approximation ; LST/QST ; linear synchronous transit and quadratic synchronous transit ; MBPs ; N-methylated by-products ; OEM ; orig
• 刊名：Catalysis Today
• 出版年：2017
• 出版时间：1 March 2017
• 年：2017
• 卷：281
• 期：part_P2
• 页码：392-401
• 全文大小：1532 K
• 卷排序：281

文摘

Screening Mn(OAc)2 as homogeneous catalyst for synthesizing HDC from HDA and DMC. Ascertaining the optimum conditions of synthesis of HDC using Mn(OAc)2 catalyst. Proposing a mechanism based on FTIR experiments and supported by DFT calculations. New complex formed by HDA and Mn(OAc)2 attacked DMC to generate HDC.