High-level ab initio computations of the absorption spectra of organic iridium complexes
The excited states of fac-tris(phenylpyridinato)iridium [Ir(ppy)3] and the smaller model complex Ir(C3H4N)3 are computed using a number of high-level ab initio methods, including the recently implemented algebraic diagrammatic construction method to third-order ADC(3). A detailed description of the...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
January 13, 2015
|
| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2015, Jahrgang: 119, Heft: 6, Pages: 1023-1036 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/jp5122917 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1021/jp5122917
|
| Verfasserangaben: | Felix Plasser and Andreas Dreuw |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1566196671 | ||
| 003 | DE-627 | ||
| 005 | 20230426064424.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 171208s2015 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/jp5122917 |2 doi | |
| 035 | |a (DE-627)1566196671 | ||
| 035 | |a (DE-576)496196677 | ||
| 035 | |a (DE-599)BSZ496196677 | ||
| 035 | |a (OCoLC)1340983205 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Plasser, Felix |e VerfasserIn |0 (DE-588)1063813468 |0 (DE-627)812619102 |0 (DE-576)423242962 |4 aut | |
| 245 | 1 | 0 | |a High-level ab initio computations of the absorption spectra of organic iridium complexes |c Felix Plasser and Andreas Dreuw |
| 264 | 1 | |c January 13, 2015 | |
| 300 | |a 14 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 08.12.2017 | ||
| 520 | |a The excited states of fac-tris(phenylpyridinato)iridium [Ir(ppy)3] and the smaller model complex Ir(C3H4N)3 are computed using a number of high-level ab initio methods, including the recently implemented algebraic diagrammatic construction method to third-order ADC(3). A detailed description of the states is provided through advanced analysis methods, which allow a quantification of different charge transfer and orbital relaxation effects and give extended insight into the many-body wave functions. Compared to the ADC(3) benchmark an unexpected striking difference of ADC(2) is found for Ir(C3H4N)3, which derives from an overstabilization of charge transfer effects. Time-dependent density functional theory (TDDFT) using the B3LYP functional shows an analogous but less severe error for charge transfer states, whereas the ωB97 results are in good agreement with ADC(3). Multireference configuration interaction computations, which are in reasonable agreement with ADC(3), reveal that static correlation does not play a significant role. In the case of the larger Ir(ppy)3 complex, results at the TDDFT/B3LYP and TDDFT/ωB97 levels of theory are presented. Strong discrepancies between the two functionals, which are found with respect to the energies, characters, as well as the density of the low lying states, are discussed in detail and compared to experiment. | ||
| 700 | 1 | |a Dreuw, Andreas |d 1972- |e VerfasserIn |0 (DE-588)1060214598 |0 (DE-627)799305626 |0 (DE-576)416304974 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of physical chemistry. A, Molecules, clusters, and aerosols |d Washington, DC : American Chemical Society, 1997 |g 119(2015), 6, Seite 1023-1036 |h Online-Ressource |w (DE-627)320450902 |w (DE-600)2006031-2 |w (DE-576)090888995 |x 1520-5215 |7 nnas |a High-level ab initio computations of the absorption spectra of organic iridium complexes |
| 773 | 1 | 8 | |g volume:119 |g year:2015 |g number:6 |g pages:1023-1036 |g extent:14 |a High-level ab initio computations of the absorption spectra of organic iridium complexes |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/jp5122917 |x Verlag |x Resolving-System |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20171208 | ||
| 993 | |a Article | ||
| 994 | |a 2015 | ||
| 998 | |g 1060214598 |a Dreuw, Andreas |m 1060214598:Dreuw, Andreas |d 700000 |d 708000 |d 700000 |d 723000 |e 700000PD1060214598 |e 708000PD1060214598 |e 700000PD1060214598 |e 723000PD1060214598 |k 0/700000/ |k 1/700000/708000/ |k 0/700000/ |k 1/700000/723000/ |p 2 |y j | ||
| 998 | |g 1063813468 |a Plasser, Felix |m 1063813468:Plasser, Felix |p 1 |x j | ||
| 999 | |a KXP-PPN1566196671 |e 2989579648 | ||
| BIB | |a Y | ||
| SER | |a newspaper | ||
| JSO | |a {"origin":[{"dateIssuedDisp":"January 13, 2015","dateIssuedKey":"2015"}],"relHost":[{"part":{"issue":"6","extent":"14","pages":"1023-1036","text":"119(2015), 6, Seite 1023-1036","year":"2015","volume":"119"},"language":["eng"],"note":["Gesehen am 20.6.2025"],"pubHistory":["101.1997 -"],"disp":"High-level ab initio computations of the absorption spectra of organic iridium complexesThe journal of physical chemistry. A, Molecules, clusters, and aerosols","type":{"media":"Online-Ressource","bibl":"newspaper"},"titleAlt":[{"title":"The journal of physical chemistry <Washington, DC> / A"},{"title":"Molecules, spectroscopy, kinetics, environment & general theory"}],"name":{"displayForm":["publ. weekly by the American Chemical Society"]},"recId":"320450902","id":{"issn":["1520-5215"],"eki":["320450902"],"zdb":["2006031-2"]},"physDesc":[{"extent":"Online-Ressource"}],"title":[{"subtitle":"a journal of the American Chemical Society","title":"The journal of physical chemistry","partname":"Molecules, clusters, and aerosols","title_sort":"journal of physical chemistry"}],"origin":[{"publisher":"American Chemical Society","dateIssuedDisp":"1997-","dateIssuedKey":"1997","publisherPlace":"Washington, DC"}]}],"physDesc":[{"extent":"14 S."}],"id":{"doi":["10.1021/jp5122917"],"eki":["1566196671"]},"type":{"bibl":"article-newspaper","media":"Online-Ressource"},"title":[{"title_sort":"High-level ab initio computations of the absorption spectra of organic iridium complexes","title":"High-level ab initio computations of the absorption spectra of organic iridium complexes"}],"note":["Gesehen am 08.12.2017"],"person":[{"family":"Plasser","role":"aut","given":"Felix","display":"Plasser, Felix"},{"display":"Dreuw, Andreas","given":"Andreas","family":"Dreuw","role":"aut"}],"recId":"1566196671","language":["eng"],"name":{"displayForm":["Felix Plasser and Andreas Dreuw"]}} | ||
| SRT | |a PLASSERFELHIGHLEVELA1320 | ||