A method for preparing 4-vinylphenol with high yield of lignin
A vinylphenol, lignin technology, applied in chemical instruments and methods, preparation of organic compounds, organic chemistry and other directions, can solve the problems of increasing the shortage of non-renewable energy sources, high catalyst costs, environmental pollution, etc., and achieve high-value Effectiveness of utilization, reduced screening costs, and improved reliability
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Embodiment 1
[0048] This embodiment describes a method for screening hydrogen donors based on density functional theory calculation for preparing 4-vinylphenol by pyrolysis of lignin, which specifically includes the following steps:
[0049] S1: Put 2g of alkali lignin into a pyrolysis reactor for pyrolysis, pass in inert gas argon, and after the reactor is heated to 500°C, the reaction time is 30min to fully decompose, and the total flow of argon is 200mL / min, the distribution of pyrolysis products is obtained. Based on the distribution of pyrolysis products, the design of the reaction paths of free radical reactions and synergistic reactions is carried out by using gaussian software using density functional theory (DFT), which are respectively reaction paths A and B, as shown in figure 2 shown;
[0050] S2: The density functional theory (DFT) M06-2X method was used to fully optimize the geometry and frequency calculation of the reactants, intermediates, transition states and products i...
Embodiment 2
[0055] S1: Put 2g of alkali lignin into a pyrolysis reactor for pyrolysis, pass in inert gas argon, and after the reactor is heated to a specified temperature of 500°C, the reaction time is 30min to make it fully decomposed, and the total flow of argon gas is 200 mL / min, and the pyrolysis product distribution is obtained. Based on the pyrolysis product distribution, gaussian software is used to design the reaction paths of radical reactions and synergistic reactions by using density functional theory (DFT), which are reaction paths A and B, respectively, as in figure 2 Place;
[0056] S2: The density functional theory (DFT) M06-2X method is used to completely optimize the geometric structure and frequency calculation of the reactants, intermediates, transition states and products in each reaction path of step S1, and the energy of all substances is 773.15K and the enthalpy at 1 atm, the rate-determining steps for the conversion of lignin to 4-vinylphenol are all demethoxylati...
Embodiment 3
[0061] S1: Put 2g of groundwood lignin into a pyrolysis reactor for pyrolysis, feed in inert gas nitrogen, and after the reactor is heated to a specified temperature of 400°C, the reaction time is 50min to fully decompose it, and the total nitrogen flow is 600mL / min, the pyrolysis product distribution was obtained. Based on the pyrolysis product distribution, the gaussian software was used to design the reaction paths of the free radical reaction and the synergistic reaction by using density functional theory (DFT). figure 2 Place;
[0062] S2: The density functional theory (DFT) B3LYP method is used to fully optimize the geometry and frequency calculation of the reactants, intermediates, transition states and products in each reaction path of step S1, and the energies of all substances are 673.15K and 1atm The rate-determining steps for the conversion of lignin to 4-vinylphenol are all demethoxylation reactions, and the reaction energy barriers of reaction paths A and B are 38...
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