# US 2019/0169210 A1 · Coordinative alignment of molecules in chiral metal-organic frameworks > Agents: this data is available as JSON from the patentgrep API and MCP server — see https://patentgrep.com/llms.txt - Number: US 2019/0169210 A1 - Document ID: US20190169210A1 - Status: Published application - Kind: A1 - Application number: 16/270,666 - Filed: 2019-02-08 - Published: 2019-06-06 - Earliest claimed: 2016-08-09 - Assignees: The Regents of the University of California - Applicants: The Regents of the University of California - Inventors: Seungkyu Lee; Eugene A. Kapustin; Omar M. Yaghi - Web page: https://patentgrep.com/patent/US20190169210A1 ## CPC - C07F 5/069: {without C-aluminium linkages} - B01D 53/04: with stationary adsorbents {(B01D53/025 takes precedence)} - B01J 20/226: {Coordination polymers, e.g. metal-organic frameworks [MOF], zeolitic imidazolate frameworks [ZIF] (preparation of metal complexes containing carboxylic acid moieties C07C51/418; MOF's per se C07F)} - G01N 23/2202: Preparing specimens therefor - C07B 2200/07: Optical isomers - C07B 2200/13: Crystalline forms, e.g. polymorphs - C07F: ACYCLIC, CARBOCYCLIC OR HETEROCYCLIC COMPOUNDS CONTAINING ELEMENTS OTHER THAN CARBON, HYDROGEN, HALOGEN, OXYGEN, NITROGEN, SULFUR, SELENIUM OR TELLURIUM (metal-containing porphyrins C07D487/22) - B01D: SEPARATION (separating solids from solids by wet methods B03B, B03D; by pneumatic jigs or tables B03B; by other dry methods B07; magnetic or electrostatic separation of solid materials from solid materials or fluids, separation by high-voltage electric fields B03C; centrifuges, vortex apparatus B04; presses per se for squeezing-out liquid from liquid-containing material B30B9/02; treatment of water C02F, e.g. softening by ion-exchange C02F1/42; {arrangements of air intake cleaners in gas turbine plants F02C7/05} ; arrangements or mounting of filters in air-conditioning, air-humidification or ventilation F24F13/28) - B01J: CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS - G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q) - C07B: GENERAL METHODS OF ORGANIC CHEMISTRY; APPARATUS THEREFOR (preparation of carboxylic acid esters by telomerisation C07C67/47; telomerisation C08F) ## Abstract Coordinative alignment uses x-ray diffraction to precisely and unambiguously determine the structure of molecules bound or crystallized within chiral metal organic frameworks. ## Claims ### Claim 1 A method for use in diffraction analysis, such as x-ray, neutron, electron diffraction, to determine the structure and/or absolute configuration of target molecules, comprising: (a) coordinative aligning the molecules through covalent or ionic bonds within a metal organic framework (MOF), and/or (b) crystalizing the molecules within a chiral metal organic framework. ### Claim 2 (depends on 1) The method of claim 1 for use in diffraction analysis, such as x-ray, neutron, electron diffraction, to determine the absolute configuration of target molecules, comprising crystalizing the molecules within a chiral metal organic framework. ### Claim 3 (depends on 1) The method of claim 1 for use in diffraction analysis, such as x-ray, neutron, electron diffraction, to determine the structure and absolute configuration of target molecules, comprising crystalizing and coordinative aligning the molecules through covalent or ionic bonds within a chiral metal organic framework. ### Claim 4 (depends on 1) The method of claim 1 comprising coordinative (strong covalent or ionic bond) aligning molecules in s single crystalline chiral metal organic framework (MOF) for precise structure determination, with restricted motional degree of freedom of the strongly bound molecules, wherein the bound molecules are oriented and aligned in long range order in pores of the MOF, such that diffraction techniques such as X-ray, electron, and neutron diffraction are may be used for the structure determination of the bound molecules. ### Claim 5 (depends on 1) The method of claim 1 wherein the molecule strongly binds to the interior of the metal organic framework (MOF) through covalent and/or ionic bonds, and are oriented (a) in each pore of the frameworks, such that structure of the oriented molecules can be precisely determined by diffraction methods like single crystal x-ray diffraction, and/or (b) such that reduced vibrations and restricted orientations by the bonds enable the precise structure determination by diffraction techniques. ### Claim 6 (depends on 1) The method of claim 1 wherein chiral symmetry of the MOF serves as a reference for determining the absolute configuration of the bound molecules during the structure refinement procedure. ### Claim 7 (depends on 1) The method of claim 1 wherein the method provides precise, unambiguous and/or absolute structure determination, including distinguishing single and double bonds in organic molecules, in the frequently low inclusion occupancy of molecules in the MOFs. ### Claim 8 (depends on 1) The method of claim 1 wherein the chirality of the frameworks provides a reference during the structure refinement procedure for absolute structure determination of chiral molecules bound unambiguously with precision and reliability beyond which can be achieved by other spectroscopies and crystallization methods. ### Claim 9 (depends on 1) The method of claim 1 wherein the chiral environment of the pore enables enantioselective crystallization of the incoming molecules in the pores, which can be applied to crystallize one enantiomer from a recemic mixture. ### Claim 10 (depends on 1) The method of claim 1 wherein the MOF provides (a) big enough single crystals, so that the crystals diffract enough for the structure determination; (b) functionalities that can interact with incoming molecules, including open metal sites and organic functional groups, sufficient to make covalent and/or ionic bonds with incoming molecules, sufficient for precise, unambiguous and/or absolute structure determination; and/or (c) chirality. ### Claim 11 A composition comprising a coordinative aligned target molecule covalently or ionically bound within a metal organic framework. ### Claim 12 (depends on 11) The composition of claim 11 comprising a crystalized and coordinative aligned target molecule covalently or ionically bound within a chiral metal organic framework. ### Claim 13 (depends on 11) The composition of claim 11 further comprising an incident beam, such as an x-ray, neutron or electron beam, sufficient to produce a diffraction pattern for the coordinative aligned molecule. ### Claim 14 (depends on 11) The composition of claim 11 wherein the molecule strongly binds to the interior of metal organic frameworks (MOFs) through covalent and/or ionic bonds, and are oriented (a) in each pore of the frameworks, such that structure of the oriented molecules can be precisely determined by diffraction methods like single crystal x-ray diffraction, and/or (b) such that reduced vibrations and restricted orientations by the bonds enable the precise structure determination by diffraction techniques. ### Claim 15 (depends on 11) The composition of claim 11 wherein chiral symmetry of the MOFs serves as a reference for determining the absolute configuration of the bound molecules during the structure refinement procedure. ### Claim 16 (depends on 11) The composition of claim 11 wherein the method provides precise, unambiguous and/or absolute structure determination, including distinguishing single and double bonds in organic molecules, in the frequently low inclusion occupancy of molecules in the MOFs. ### Claim 17 (depends on 11) The composition of claim 11 wherein the chirality of the frameworks provides a reference during the structure refinement procedure for absolute structure determination of chiral molecules bound unambiguously with precision and reliability beyond which can be achieved by other spectroscopies and crystallization methods. ### Claim 18 (depends on 11) The composition of claim 11 wherein the chiral environment of the pore enables enantioselective crystallization of the incoming molecules in the pores, which can be applied to crystallize one enantiomer from a recemic mixture. ### Claim 19 (depends on 11) The composition of claim 11 wherein the MOF provides (a) big enough single crystals, so that the crystals diffract enough for the structure determination; (b) functionalities that can interact with incoming molecules, including open metal sites and organic functional groups, sufficient to make covalent and/or ionic bonds with incoming molecules, sufficient for precise, unambiguous and/or absolute structure determination; and/or (c) chirality. ### Claim 20 (depends on 11) A method of use, comprising irradiating a composition of claim 11 with an incident beam, such as an x-ray, neutron or electron beam, sufficient to produce a diffraction pattern for the coordinative aligned molecule.