Method for screening activation modes of catalysis of diazo compound by Lewis acid
A technology of Lewis acid-catalyzed diazonium and screening methods, applied in computer combinatorial chemistry, chemical process analysis/design, etc., can solve the problems of not revealing activation modes, transition states, and difficult observation or capture of intermediates
Pending Publication Date: 2022-02-18
ZHENGZHOU UNIVERSITY OF LIGHT INDUSTRY
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Problems solved by technology
At present, the conversion reaction of Lewis acid catalyzed diazo compounds has attracted more and more attention, and its activation mode is far from the activation mode of diazo compounds catalyzed by transition metals. The study of the activation mode of nitrogen compounds has been of great help; due to the limitations of existing experimental conditions, the structures of transition states and intermediates are difficult to observe or capture, so the activation mode cannot be revealed only by experimental means
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[0022] The present invention will be further described below in conjunction with the accompanying drawings and embodiments. It should be understood that these examples are only used to illustrate the present invention and are not intended to limit the scope of the present invention.
[0023] In this embodiment, B(C 6 f 5 ) 3 Taking the reaction of catalyst catalyzing the reaction of 2-diazo-2-phenylacetic acid methyl ester with phenylacetylene and styrene as an example, a method for screening the activation mode of Lewis acid-catalyzed diazo compounds based on density functional theory is provided, including the following steps:
[0024] (1) Construct the calculation model of Lewis acid catalyst and diazo compound:
[0025] B(C 6 f 5 ) 3 The [2+1] cyclization reaction of catalyzed 2-diazo-2-phenylacetic acid methyl ester and styrene and phenylacetylene refers to the following formula:
[0026]
[0027] Based on B(C 6 f s ) 3 In order to provide the experimental co...
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The invention discloses a method for screening activation modes of the catalysis of a diazo compound by Lewis acid. The method comprises the steps of: constructing calculation models of a Lewis acid catalyst and a diazo compound; designing a reaction path; analyzing an energy barrier of each activation mode; and other steps. The activation mode of the catalysis of the diazo compound by the Lewis acid is disclosed on the basis of the density functional theory, and detailed molecular structure information and atomic level explanation can be provided in the prediction of the reaction mechanism of the reaction of the catalysis of the diazo compound by the Lewis acid. The method has an important theoretical reference value for understanding the conversion reaction of the diazo compound catalyzed by the Lewis acid.
Description
technical field [0001] The invention relates to a method for screening the activation mode of Lewis acid catalyzed diazo compounds, in particular to a method for revealing the activation mode of Lewis acid catalyzed diazo compounds based on density functional theory. Background technique [0002] As an important class of active substrates in organic synthesis, diazo compounds can participate in various types of transformation reactions to synthesize valuable addition products. The participation of diazo compounds in the conversion reaction usually requires the generation of highly active carbon carbene precursors, which need to remove a molecule of nitrogen. However, most studies on diazo compounds have focused on transition metal-catalyzed conversions to metal carbene intermediates. At present, the conversion reaction of Lewis acid catalyzed diazo compounds has attracted more and more attention, and its activation mode is far from the activation mode of diazo compounds cat...
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Login to View More IPC IPC(8): G16C20/10G16C20/64
CPCG16C20/10G16C20/64
Inventor 汪洋刘玥王一李道场
Owner ZHENGZHOU UNIVERSITY OF LIGHT INDUSTRY