Host materials and ligands for dopants in organic light emitting diodes

Patent metadata

Field	Value
Publication number	US-2016232265-A1
Application number	US-201414917445-A
Country	US
Kind code	A1
Filing date	Oct 29, 2014
Priority date	Oct 29, 2013
Publication date	Aug 11, 2016
Grant date	—

Abstract

Compound libraries, systems, methods, and apparatus, including computer program apparatus, are described for implementing techniques for processing data from a combinatorial inquiry to determine materials of use in various photoelectronic devices, e.g., organic light emitting diodes. The libraries include a collection of putative compounds of use as components of OLED devices, which are cross-referenced with one or more electronic property relevant to the efficacy of the compounds in an OLED device. The techniques broadly include receiving data from a chemical experiment on a library of materials having a plurality of members and generating a queriable representation of the chemical experiment. The chemical experiment is optionally an in silico experiment.

First claim

1 . A combinatorial library comprising a plurality of organic semiconductors, wherein each member of said library comprises a planar component, wherein said planar component comprises an-electron system distributed over the entirety of said planar component, wherein each member of said plurality of organic semiconductors is cross-referenced with at least one electronic property of said organic semiconductor.

2 . The combinatorial library according to claim 1 , wherein each of said plurality of organic semiconductors is associated with at least one electronic property for said semiconductor, wherein said at least one electronic property is a member selected from oxidation potential (eV), reduction potential (eV), hole reorganization energy (eV), electron reorganization energy (eV), triplet energy (eV), single energy (eV), dipole moment (D), HOMO (eV), LUMO (eV).

3 . The library according to claim 1 , wherein said library comprises from about 2 to about 20,000,000 members.

4 . The library according to claim 1 , wherein said library comprises from about 2,000 to about 10,000,000 members.

5 . The library according to claim 4 , wherein said library comprises from about 10,000 to about 1,000,000 members.

6 . The library according to claim 1 , wherein said library is in a relational database format.

7 . The library according to claim 1 , wherein each member of said library comprises a scaffold of the H2P chemical structure.

8 . The library according to claim 1 , wherein each member of said library comprises a scaffold of 1,10-phenanthroline.

9 . A method for creating OLED host compounds using a computer, comprising: (1) generating a compound database of compounds storing molecular structures covering all the combinations of one or more substitution sites selected from substitutable sites existing on a basic molecular scaffold and utilizable substituents; and (2) extracting molecular structures satisfying the requirements for exhibiting the host compound characteristics from the compound database.

10 . The method of claim 9 wherein a molecular scaffold of a known OLED host material having the desired OLED host compound characteristics or a molecular scaffold analogous thereto is used as the basic molecular scaffold.

11 . The method of claim 9 wherein one or more molecular scaffolds of OLED host material candidates generated by the automatic structure construction method or molecular scaffolds analogous thereto are used as the basic molecular scaffold.

12 . The method of claim 9 wherein two or more basic molecular scaffolds generated by combination are used.

13 . The method of claim 12 wherein the generation of the basic molecular scaffolds by the combination is carried out by a method comprising generating all the combinations of one or more structural units having substitutable sites and one or more connectors.

14 . The method of claim 13 wherein the generation of basic molecular scaffolds by combination is carried out by a method comprising the following: (E) selecting one or more structural units from all utilizable structural units; (F) optionally adding conditions for using each structural unit; (G) selecting one or more connectors from all utilizable connectors; and (H) determining the maximum and minimum numbers of structural units to be connected and generating all possible combinations from all structural units and all connectors selected in (E) and (G), or when conditions for using the units are established in (F), generating all possible combinations satisfying the conditions, to create one or more basic molecular scaffolds.

15 . The method of claim 9 wherein the extracting ( 2 ) is carried out by a method comprising extracting molecular structures with a property which is a member selected from oxidation potential (eV), reduction potential (eV), hole reorganization energy (eV), electron reorganization energy (eV), triplet energy (eV), single energy (eV), dipole moment (D), HOMO (eV), LUMO (eV) havin a value appropriate for the compound to function as a host compound for an OLE

16 . The method of claim 9 wherein the extracting process ( 2 ) is carried out by a method of selecting a lead candidate compound functioning as an OLED host compound from a database containing compound property data for each atom and covalent bond scheme in compounds of the library by using a computer, which comprises selecting a lead candidate compound by matching one or more query molecules capable of acting as host materials in OLEDs with compounds stored in a database based on information about atom types and covalent bond schemes of the query molecules.

17 . The method of claim 9 wherein the extraction process ( 2 ) is carried out by a method comprising using a computer to assess similarity with a compound confirmed or assumed to have the desired OLED host material characteristics based on the molecular structure of the compound or arrangement of functional groups in the compound.

18 . A three-dimensional database used for a method for creating host material compounds for OLEDs by database search methods using computers, which database stores molecular structures covering all the combinations of one or more substitution site selected from all substitutable sites existing on a basic molecular scaffold and utilizable substituents.

19 . The database of claim 18 which is constructed by using the molecular scaffold of a known OLED host compound having a desired OLED host compound characteristic or a molecular scaffold analogous thereto as the basic molecular scaffold.

20 . The database of claim 18 which is constructed by using the molecular scaffold of an OLED host compound candidate generated by the automatic structure construction method or a molecular scaffold analogous thereto as the basic molecular scaffold.

21 - 27 . (canceled)

Assignees

• Univ Southern California

Inventors

• Thompson Mark E
• Saris Patrick
• Djurovich Peter I
• Chen Hsiao-Fan

Classifications

• G06F2111/20

  Configuration CAD, e.g. designing by assembling or positioning modules selected from libraries of predesigned modules · CPC title

• G06F30/367 Primary

  Design verification, e.g. using simulation, simulation program with integrated circuit emphasis [SPICE], direct methods or relaxation methods · CPC title

• G06F17/5036 Primary

  Physics · mapped topic

• H01L51/5028

  Electricity · mapped topic

• H10K85/657

  Polycyclic condensed heteroaromatic hydrocarbons · CPC title