A ligand for complexes for use in optoelectronic devices

A ligand comprising a structure of Formula I:

• Formula I
• wherein
• A1 is a N-heterocyclic ring, which is optionally substituted with one or more substituents R1;
• A2 is a N-heterocyclic ring, which is optionally substituted with one or more substituents R2;
• A3 is a N-heterocyclic ring, which is optionally substituted with one or more substituents R3;
• the dashed line indicates the N atom of the N-heterocyclic group A1, A2, and A3 that can coordinate with a central ion to form a complex;
• Y1 is selected from the group consisting of N and CR4;
• Y2 is selected from the group consisting of N and CR4;
• R1, R2, R3, and R4 are each independently selected from the group consisting of:
• hydrogen;
• deuterium;
• N(Ra)2;
• ORa;
• Si(Ra)3;
• B(ORa)2;
• B(Ra)2;
• OSO2Ra;
• CF3;
• CN;
• F;
• CI;
• Br;
• I;
• C1-C40-alkyl, which is optionally substituted with one or more substituents Ra and wherein one or more non-adjacent CH2-groups are optionally substituted by RaC═CRa, C═C, Si(Ra)2, Ge(Ra)2, Sn(Ra)2, C═O, C═S, C═Se, C═NRa, P(═O)(Ra), SO, SO2, NRa, O, S or CONRa;
• C1-C40-alkoxy, which is optionally substituted with one or more substituents Ra and wherein one or more non-adjacent CH2-groups are optionally substituted by RaC═CRa, C≡C, Si(Ra)2, Ge(Ra)2, Sn(Ra)2, C═O, C═S, C═Se, C═NRa, P(═O)(Ra) SO, SO2, NRa, O, S or CONRa;
• C1-C40-thioalkoxy, which is optionally substituted with one or more substituents Ra and wherein one or more non-adjacent CH2-groups are optionally substituted by RaC═CRa, C≡C, Si(Ra)2, Ge(Ra)2, Sn(Ra)2, C═O, C═S, C═Se, C═NRa, P(═O)(Ra) SO, SO2, NRa, O, S or CONRa;
• C2-C40-alkenyl, which is optionally substituted with one or more substituents Ra and wherein one or more non-adjacent CH2-groups are optionally substituted by RaC═CRa, C≡C, Si(Ra)2, Ge(Ra)2, Sn(Ra)2, C═O, C═S, C═Se, C═NRa, P(═O)(Ra) SO, SO2, NRa, O, S or CONRa;
• C2-C40-alkynyl, which is optionally substituted with one or more substituents Ra and wherein one or more non-adjacent CH2-groups are optionally substituted by RaC═CRa, C≡C, Si(Ra)2, Ge(Ra)2, Sn(Ra)2, C═O, C═S, C═Se, C═NRa, P(═O)(Ra) SO, SO2, NRa, O, S or CONRa;
• C6-C60-aryl, which is optionally substituted with one or more substituents Ra;
• and
• C2-C57-heteroaryl, which is optionally substituted with one or more substituents Ra;
• Ra is each independently selected from the group consisting of:
• hydrogen;
• deuterium;
• N(R5)2;
• OR5;
• Si(R5)3;
• B(OR5)2;
• B(R5)2;
• OSO2R5;
• CF3;
• CN;
• F;
• CI;
• Br;
• I;
• C1-C40-alkyl, which is optionally substituted with one or more substituents R5 and wherein one or more non-adjacent CH2-groups are optionally substituted by R5C═CR5, C═C, Si(R5)2, Ge(R5)2, Sn(R5)2, C═O, C═S, C═Se, C═NR5, P(═O)(R5), SO, SO2, NR5, O, S or CONR5;
• C1-C40-alkoxy, which is optionally substituted with one or more substituents R5 and wherein one or more non-adjacent CH2-groups are optionally substituted by R5C═CR5, C≡C, Si(R5)2, Ge(R5)2, Sn(R5)2, C═O, C═S, C═Se, C═NR5, P(═O)(R5), SO, SO2, NR5, O, S or CONR5;
• C1-C40-thioalkoxy, which is optionally substituted with one or more substituents R5 and wherein one or more non-adjacent CH2-groups are optionally substituted by R5C═CR5, C≡C, Si(R5)2, Ge(R5)2, Sn(R5)2, C═O, C═S, C═Se, C═NR5, P(═O)(R5), SO, SO2, NR5, O, S or CONR5;
• C2-C40-alkenyl, which is optionally substituted with one or more substituents R5 and wherein one or more non-adjacent CH2-groups are optionally substituted by R5C═CR5, C≡C, Si(R5)2, Ge(R5)2, Sn(R5)2, C═O, C═S, C═Se, C═NR5, P(═O)(R5), SO, SO2, NR5, O, S or CONR5;
• C2-C40-alkynyl, which is optionally substituted with one or more substituents R5 and wherein one or more non-adjacent CH2-groups are optionally substituted by R5C═CR5, C≡C, Si(R5)2, Ge(R5)2, Sn(R5)2, C═O, C═S, C═Se, C═NR5, P(═O)(R5), SO, SO2, NR5, O, S or CONR5;
• C6-C60-aryl, which is optionally substituted with one or more substituents R5;
• and
• C2-C57-heteroaryl, which is optionally substituted with one or more substituents R5;
• R5 is at each occurrence independently selected from the group consisting of:
• hydrogen;
• deuterium;
• N(R6)2;
• OR6;
• Si(R6)3;
• B(OR6)2;
• B(R6)2;
• OSO2R6;
• CF3;
• CN;
• F;
• Br;
• I;
• C1-C40-alkyl, which is optionally substituted with one or more substituents R6 and wherein one or more non-adjacent CH2-groups are optionally substituted by R6C═CR6, C═C, Si(R6)2, Ge(R6)2, Sn(R6)2, C═O, C═S, C═Se, C═NR6, P(═O)(R6), SO, SO2, NR6, O, S or CONR6;
• C1-C40-alkoxy, which is optionally substituted with one or more substituents R6 and wherein one or more non-adjacent CH2-groups are optionally substituted by R6C═CR6, C≡C, Si(R6)2, Ge(R6)2, Sn(R6)2, C═O, C═S, C═Se, C═NR6, P(═O)(R6), SO, SO2, NR6, O, S or CONR6;
• C1-C40-thioalkoxy, which is optionally substituted with one or more substituents R6 and wherein one or more non-adjacent CH2-groups are optionally substituted by R6C═CR6, C≡C, Si(R6)2, Ge(R6)2, Sn(R6)2, C═O, C═S, C═Se, C═NR6, P(═O)(R6), SO, SO2, NR6, O, S or CONR6;
• C2-C40-alkenyl, which is optionally substituted with one or more substituents R6 and wherein one or more non-adjacent CH2-groups are optionally substituted by R6C═CR6, C≡C, Si(R6)2, Ge(R6)2, Sn(R6)2, C═O, C═S, C═Se, C═NR6, P(═O)(R6), SO, SO2, NR6, O, S or CONR6;
• C2-C40-alkynyl, which is optionally substituted with one or more substituents R6 and wherein one or more non-adjacent CH2-groups are optionally substituted by R6C═CR6, C≡C, Si(R6)2, Ge(R6)2, Sn(R6)2, C═O, C═S, C═Se, C═NR6, P(═O)(R6), SO, SO2, NR6, O, S or CONR6;
• C6-C60-aryl, which is optionally substituted with one or more substituents R6;
• and
• C2-C57-heteroaryl, which is optionally substituted with one or more substituents R6;
• R6 is at each occurrence independently selected from the group consisting of:
• hydrogen;
• deuterium;
• OPh;
• CF3;
• CN;
• F;
• C1-C5-alkyl, wherein one or more hydrogen atoms are optionally, independently substituted by deuterium, CN, CF3, or F;
• C1-C5-alkoxy, wherein one or more hydrogen atoms are optionally, independently substituted by deuterium, CN, CF3, or F;
• C1-C5-thioalkoxy, wherein one or more hydrogen atoms are optionally, independently substituted by deuterium, CN, CF3, or F;
• C2-C5-alkenyl, wherein one or more hydrogen atoms are optionally, independently substituted by deuterium, CN, CF3, or F;
• C2-C5-alkynyl, wherein one or more hydrogen atoms are optionally, independently substituted by deuterium, CN, CF3, or F;
• C6-C18-aryl, which is optionally substituted with one or more C1-C5-alkyl substituents;
• C2-C17-heteroaryl, which is optionally substituted with one or more C1-C5-alkyl substituents;
• N(C6-C18-aryl)2;
• N(C2-C17-heteroaryl)2;
• and
• N(C2-C17-heteroaryl)(C6-C18-aryl);
• wherein optionally, any of the substituents R1, R2, R3, R4, R5, and R6 independently form a mono- or polycyclic, aliphatic, aromatic, heteroaromatic and/or benzo-fused ring system with one or more substituents R1, R2, R3, R4, R5, and/or R6, and
• wherein A1 and A2 are not linked to each other other than via A3.