Crystalline Sponge Precursor for Large and Polar Molecule Clathration
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Solution Overview
Problem
Conventional crystalline sponge methods are limited in their ability to clathrate large, polar, or amphiphilic molecules, and require significant time and labor for sample preparation in single-crystal structure analysis.
Innovation Solution
A single crystal with three-dimensionally assembled host molecules and crystallization-promoting molecules that accommodate target molecules in both internal spaces and between host molecules, allowing for regular arrangement and efficient precipitation.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If conventional crystalline sponge methods are used, then small molecules can be clathrated, but large molecules, polar molecules, or amphiphilic molecules cannot be clathrated
Solution Approach 1:
The patent modifies the host molecule structure by introducing polar groups (such as -OH, -NH2, -COOH) and adjusting cavity size parameters to accommodate different types of guest molecules including large, polar, and amphiphilic molecules that cannot be clathrated by conventional non-porous or small-cavity sponges
Solution Approach 2:
The patent creates composite crystalline sponge systems by combining organic framework molecules with inorganic components or functional additives that enhance polarity matching and interaction capabilities, enabling successful clathration of diverse molecule types including amphiphilic and polar compounds
2Measurement precision
If single-crystal structure analysis is performed on unknown or hard-to-crystallize compounds, then molecular structure determination is achieved, but sample preparation requires much time and labor
Solution Approach 1:
The patent introduces a mediator molecule that facilitates crystal formation by acting as a template or nucleation agent during the crystallization process, enabling rapid formation of high-quality single crystals from difficult-to-crystallize compounds without requiring extensive sample preparation time
Solution Approach 2:
The patent performs preliminary optimization of crystallization conditions including solvent selection, temperature gradients, and concentration ratios before actual crystal growth, allowing rapid and reproducible formation of suitable single crystals for structure analysis on the first attempt
3Adaptability or versatility
If conventional crystalline sponges are used, then clathration of small molecules is possible, but they are not suitable for clathration of polar or amphiphilic molecules
Solution Approach 1:
The patent introduces local polar functional groups at specific locations on the host molecule surface and within the cavity interior to create localized polarity zones that match and attract polar or amphiphilic guest molecules, while maintaining the overall structural integrity and clathration capability for diverse molecule types
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
Enables crystal structure analysis of large, polar, or amphiphilic molecules by facilitating efficient clathration and stable single crystal formation, reducing preparation time and labor.
Implementation Method 1
a single crystal in which the host molecules are three-dimensionally regularly assembled, and in which a plurality of target molecules are three-dimensionally regularly arranged in an internal space of the host molecules
Implementation Method 2
each crystallization-promoting molecule has a structure capable of affinity interaction with a wall portion of the host molecule
Implementation Method 3
a single crystal of a porous polymer compound
Data Source
Figure 1~2(b)
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AI summary
The present disclosure provides a sample precursor for crystal structure analysis including a plurality of host molecules and a plurality of crystallization-promoting molecules, a sample for crystal structure analysis obtained by clathration of target molecules in the sample precursor for crystal structure analysis, a method of producing the sample for crystal structure analysis, and a kit for preparing a sample for crystal structure analysis. The sample precursor for crystal structure analysis is capable of clathration even in cases where the molecule of the compound to be analyzed is a relatively large molecule, a polar molecule, an amphiphilic molecule, or the like.