Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3)
To design innovative and novel optical materials with high mobility, two kinds of disubstituted derivatives for mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) with push (EDG)–pull (EWG) substituents have been designed. The structures of mer-tris(8-EDG-2-EWG-4-hydroxy-1,5-naphthyridinat...
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| Format: | Article |
| Language: | English |
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De Gruyter
2016-01-01
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| Series: | Open Chemistry |
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| Online Access: | https://doi.org/10.1515/chem-2016-0001 |
| _version_ | 1818585817377931264 |
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| author | Rao Joshi Laxmikanth Bhanuprakash Kotamarthi |
| author_facet | Rao Joshi Laxmikanth Bhanuprakash Kotamarthi |
| author_sort | Rao Joshi Laxmikanth |
| collection | DOAJ |
| description | To design innovative and novel optical materials with high mobility, two kinds of disubstituted derivatives for mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) with push (EDG)–pull (EWG) substituents have been designed. The structures of mer-tris(8-EDG-2-EWG-4-hydroxy-1,5-naphthyridinato) aluminum (type I) and mer-tris(8-EWG-2-EDG-4-hydroxy-1,5-naphthyridinato) aluminum (type II) in the ground and first excited states have been optimized at the B3LYP/6-31G(D) and CIS/6-31G(D) level of theory, respectively. It can be seen from frontier molecular orbitals analysis, in all these complexes, the highest occupied molecular orbital (HOMO) is localized on the pyridine-4-ol ring of A-ligand while lowest unoccupied molecular orbital (LUMO) is on the pyridyl ring of B-ligand in ground state irrespective of electron donor/acceptor substitution present on the ligands similar to that of mer-tris(8-hydroxyquinoline) aluminum (mer-Alq3) and parent mer-AlND3.The absorption and emission wavelengths have been evaluated at the TD-PBE0/6-31G(D) level and it can be see that all the type I derivatives show blue shift while most of the type II derivatives show red shift compared to mer-AlND3. All the disubstituted complexes have showed hypsochromic shifts in both the absorption and emission spectra when compared with the calculated absorption and emission spectra respectively of mer-Alq3. It can be seen that the reorganization energies of some of the disubstituted derivatives are comparable with mer-Alq3 and these derivatives might be good candidates for emitting materials in OLED. |
| first_indexed | 2024-12-16T08:43:06Z |
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| id | doaj.art-7b5d3c1592524eea89a38892d0234dfd |
| institution | Directory Open Access Journal |
| issn | 2391-5420 |
| language | English |
| last_indexed | 2024-12-16T08:43:06Z |
| publishDate | 2016-01-01 |
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| series | Open Chemistry |
| spelling | doaj.art-7b5d3c1592524eea89a38892d0234dfd2022-12-21T22:37:39ZengDe GruyterOpen Chemistry2391-54202016-01-01141203210.1515/chem-2016-0001chem-2016-0001Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3)Rao Joshi Laxmikanth0Bhanuprakash Kotamarthi1I & PC Division, CSIR-Indian Institute of Chemical Technology Hyderabad-500 007, Telangana, IndiaI & PC Division, CSIR-Indian Institute of Chemical Technology Hyderabad-500 007, Telangana, IndiaTo design innovative and novel optical materials with high mobility, two kinds of disubstituted derivatives for mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) with push (EDG)–pull (EWG) substituents have been designed. The structures of mer-tris(8-EDG-2-EWG-4-hydroxy-1,5-naphthyridinato) aluminum (type I) and mer-tris(8-EWG-2-EDG-4-hydroxy-1,5-naphthyridinato) aluminum (type II) in the ground and first excited states have been optimized at the B3LYP/6-31G(D) and CIS/6-31G(D) level of theory, respectively. It can be seen from frontier molecular orbitals analysis, in all these complexes, the highest occupied molecular orbital (HOMO) is localized on the pyridine-4-ol ring of A-ligand while lowest unoccupied molecular orbital (LUMO) is on the pyridyl ring of B-ligand in ground state irrespective of electron donor/acceptor substitution present on the ligands similar to that of mer-tris(8-hydroxyquinoline) aluminum (mer-Alq3) and parent mer-AlND3.The absorption and emission wavelengths have been evaluated at the TD-PBE0/6-31G(D) level and it can be see that all the type I derivatives show blue shift while most of the type II derivatives show red shift compared to mer-AlND3. All the disubstituted complexes have showed hypsochromic shifts in both the absorption and emission spectra when compared with the calculated absorption and emission spectra respectively of mer-Alq3. It can be seen that the reorganization energies of some of the disubstituted derivatives are comparable with mer-Alq3 and these derivatives might be good candidates for emitting materials in OLED.https://doi.org/10.1515/chem-2016-0001oleddftoptical propertiescharge transfermer-alnd3 |
| spellingShingle | Rao Joshi Laxmikanth Bhanuprakash Kotamarthi Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) Open Chemistry oled dft optical properties charge transfer mer-alnd3 |
| title | Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) |
| title_full | Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) |
| title_fullStr | Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) |
| title_full_unstemmed | Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) |
| title_short | Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) |
| title_sort | push pull effect on the geometrical optical and charge transfer properties of disubstituted derivatives of mer tris 4 hydroxy 1 5 naphthyridinato aluminum mer alnd3 |
| topic | oled dft optical properties charge transfer mer-alnd3 |
| url | https://doi.org/10.1515/chem-2016-0001 |
| work_keys_str_mv | AT raojoshilaxmikanth pushpulleffectonthegeometricalopticalandchargetransferpropertiesofdisubstitutedderivativesofmertris4hydroxy15naphthyridinatoaluminummeralnd3 AT bhanuprakashkotamarthi pushpulleffectonthegeometricalopticalandchargetransferpropertiesofdisubstitutedderivativesofmertris4hydroxy15naphthyridinatoaluminummeralnd3 |