Modular Porous Coordination Networks for Medium-Molecule Crystallography
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Solution Overview
Problem
Existing porous coordination networks (PCNs) face challenges in analyzing medium-sized molecules due to the need for considering both molecular size and shape compatibility, limiting their application in structural analysis and pharmaceutical development.
Innovation Solution
A novel porous coordination network with a three-dimensional structure, represented by specific formulas, incorporating divalent and trivalent metal ions with tridentate and bidentate ligands, allowing for the encapsulation of guest molecules with adjustable pore sizes and shapes, suitable for medium-sized molecules.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If PCN pore size is adjusted to accommodate medium-sized molecules, then the ability to analyze medium-sized molecules is improved, but the complexity of selecting appropriate PCN structures increases due to the need to consider both molecular size and shape compatibility
Solution Approach 1:
The patent divides the PCN structure into modular components (metal ions and organic ligands) that can be independently selected and combined to create different pore configurations. This segmentation allows systematic exploration of structure-guest molecule relationships without having to design entirely new PCNs for each target molecule.
Solution Approach 2:
The patent employs dynamic computational methods that can adapt the PCN structure to match the shape and size requirements of different medium-sized molecules. The computational models can dynamically adjust pore geometry and topology to optimize guest molecule encapsulation, reducing the need for static pre-designed structures.
2Measurement precision
If PCN structure is customized to produce isotopically-ordered structures for improved analysis, then measurement precision is improved, but manufacturing precision requirements increase
Solution Approach 1:
The patent uses computational modeling to create virtual copies of PCN structures with precise isotopic ordering before physical synthesis. These digital models allow verification of structural properties and prediction of analytical performance, enabling refinement of manufacturing protocols to achieve the required precision without trial-and-error approaches.
Solution Approach 2:
The patent systematically varies compositional parameters (metal ion types, ligand structures, stoichiometry) and structural parameters (pore size, shape, topology, isotopic composition) to optimize both the customization capability and manufacturing feasibility. This multi-parameter optimization allows achieving high measurement precision while maintaining reasonable manufacturing precision requirements.
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 accurate crystal structure analysis of medium-sized molecules, enhancing pharmaceutical development by providing a robust and chemically stable network for structural analysis.
Implementation Method 1
a porous coordination network which has a three-dimensional network structure and in which pores capable of encapsulating guest molecules are formed
Data Source
Figure 1~2
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Figure 5~6
AI summary
A porous coordination network is represented by the following formulas (I) to (VIII), in which M2+ is a divalent metal ion, M3+ is a trivalent metal ion, L1a and L1b are tridentate ligands having hexaazaphenalenyl, L2a and L2b are bidentate or tridentate ligands containing a carboxy group, L3- is a tertiary ligand ion that is an anion of triazole or a triazole derivative, and Y is a cation. (Chemical Formula 1) (M2+)4(L1a-)2(L2a2-)3 formula (I) (M2+)11(L1a-)6(L2a2-)8 formula (II) [(M2+)5(L1a-)4(L2a2-)4]·Y2p formula (III) [(M2+)2(L1a-)1(L2a2-)2]·Yp formula (IV) (M2+)2(L1a-)1(L2b3-)1 formula (V) [(M2+)3(L1a-)2(L2b3-)2]·Y2p formula (VI) [(M2+)8(L1b3-)2(L2a2-)3(L3-)6]·Y2p formula (VII) (M2+)5(M3+)1(L1a-)3(L2a2-)5 formula (VIII)