|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM189525959 |
| 003 |
DE-627 |
| 005 |
20231223183804.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2010 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.21360
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0632.xml
|
| 035 |
|
|
|a (DE-627)NLM189525959
|
| 035 |
|
|
|a (NLM)19551885
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Liu, Tao
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands
|b geometries, electronic structures, absorption, and phosphorescence properties
|
| 264 |
|
1 |
|c 2010
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 25.06.2010
|
| 500 |
|
|
|a Date Revised 04.01.2010
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a Copyright 2009 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a Iridium(III) complexes with N-heterocyclic (NHC) ligands including fac-Ir(pmb)(3) (1), mer-Ir(pmb)(3) (2), (pmb)(2)Ir(acac) (3), mer-Ir(pypi)(3) (4), and fac-Ir(pypi)(3) (5) [pmb = 1-phenyl-3H-benzimidazolin-2-ylidene, acac = acetoylacetonate, pypi = 1-phenyl-5H-benzimidazolin-2-ylidene; fac = facial, mer = meridional] were investigated theoretically. The geometry structures of 1-5 in the ground and excited state were optimized with restricted and unrestricted DFT (density functional theory) methods, respectively (LANL2DZ for Ir atom and 6-31G for other atoms). The HOMOs (highest occupied molecular orbitals) of 1-3 are composed of d(Ir) and pi(phenyl), while those of 4 and 5 are contributed by d(Ir) and pi(carbene). The LUMOs (lowest unoccupied molecular orbitals) of 1, 2, 4, and 5 are localized on carbene, but that of 3 is localized on acac. The calculated lowest-lying absorptions with TD-DFT method based on Perdew-Burke-Erzenrhof (PBE) functional of 1 (310 nm), 2 (332 nm), and 3 (347 nm) have ML(carbene)CT/IL(phenyl-->carbene)CT (MLCT = metal-to-ligand charge transfer; ILCT = intraligand charge transfer) transition characters, whereas those of 4 (385 nm) and 5 (389 nm) are assigned to ML(carbene)CT/IL(carbene-->carbene)CT transitions. The phosphorescences calculated by TD-DFT method with PBE0 functional of 1 (386 nm) and 2 (388 nm) originate from (3)ML(carbene)CT/(3)IL(phenyl-->carbene)CT excited states, but those of 4 (575 nm) and 5 (578 nm) come from (3)ML(carbene)CT/(3)IL(carbene-->carbene)CT excited states. The calculated results showed that the carbene and phenyl groups act as two independent chromophores in transition processes. Compared with 1 and 2, the absorptions of 4 and 5 are red-shifted by increasing the effective pi-conjugation groups near the C(carbene) atom. We predicated that (pmb)(2)Ir(acac) is nonemissive, because the LUMO of 3 is contributed by the nonemissive acac ligand
|
| 650 |
|
4 |
|a Journal Article
|
| 700 |
1 |
|
|a Xia, Bao-Hui
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Zheng, Qing-Chuan
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Zhou, Xin
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Pan, Qing-Jiang
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Zhang, Hong-Xing
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 3 vom: 15. Feb., Seite 628-38
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:31
|g year:2010
|g number:3
|g day:15
|g month:02
|g pages:628-38
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.21360
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 31
|j 2010
|e 3
|b 15
|c 02
|h 628-38
|