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No Gill Park,Gyu Cheol Choi,Young Hee Lee,Young Sik Kim 한국물리학회 2006 Current Applied Physics Vol.6 No.4
The ground state and low-lying excited electronic states in the Ir(III) complexes,fac-Ir(dfpp)3, Ir(dfpp)2(acac) and FIrpic, arestudied using the density functional theory, where dfpp = 2-(2,4-diuorophenyl)pyridine, acac = acetylacetonate, pic = picolinic acidand fac= facial. Herein, the electronic properties of these molecules are studied using the B3LYP functional and the structural anal-ysis of the optimized geometries are done in comparison with the structures of the dfpp ligand and Ir complexes. Excited triplet andsinglet states are examined using the time-dependent density functional theory (TD-DFT). The calculated energies of triplets are2.8 eV, 2.69 eV and 2.73 eV, in the order described above, which are all higher than that offac-Ir(ppy)3with 2.60 eV, whereppy = 2-phenylpyridine. Nearly all of the low-lying excitations calculated in this study are categorized as metal-to-ligand charge-transfer (MLCT) transitions because HOMOs are strongly mixed between thep orbital of the dfpp ligand and the d orbital ofthe centric Ir atom.
Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
No Gill Park,,Jung Eun Lee,Young Sik Kim,Gyu Cheol Choi 한국물리학회 2005 Current Applied Physics Vol.5 No.1
The ground state and low-lying excited electronic states in the Ir(III) complexfac-Ir(ppz)3 are studied using density functionaltheory where ppz¼ phenylprazol and fac¼ facial. We reported before that this complex was pure blue phosphorescent material withabout 450 nm of electroluminescent peak. Herein, the electronic properties of the molecule are studied using the B3LYP functionaland the structure analysis of the optimized geometries are processed in comparison with structures of ppz ligand andfac-Ir(ppy)3.Excited triplet and singlet states are examined using time-dependent density functional theory (TD-DFT). The calculated energies ofthe lowest triplet and singlet states are 3.14 and 3.56 eV. All of the low-lying transitions calculated in this study are categorized asmetal-to-ligand charge-transfer (MLCT) transitions because the metal orbitals involved in the transitions have signicant admixtureof ligand p orbitals with amount of metal 5d character of three highest occupied molecular orbitals which are 50.2%, 47.8% and47.8%, respectively. From the analysis of absorption spectrum of this complex, it was found that the singlets and triplets calculatedin this study are distributed in the range of 270350 and 340410 nm in absorption spectrum.
Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
Park, No Gill,Choi, Gyu Cheol,Lee, Jung Eun,Kim, Young Sik Elsevier 2005 CURRENT APPLIED PHYSICS Vol.5 No.1
<P><B>Abstract</B></P><P>The ground state and low-lying excited electronic states in the Ir(III) complex <I>fac</I>-Ir(ppz)<SUB>3</SUB> are studied using density functional theory where ppz=phenylprazol and <I>fac</I>=facial. We reported before that this complex was pure blue phosphorescent material with about 450 nm of electroluminescent peak. Herein, the electronic properties of the molecule are studied using the B3LYP functional and the structure analysis of the optimized geometries are processed in comparison with structures of ppz ligand and <I>fac</I>-Ir(ppy)<SUB>3</SUB>. Excited triplet and singlet states are examined using time-dependent density functional theory (TD-DFT). The calculated energies of the lowest triplet and singlet states are 3.14 and 3.56 eV. All of the low-lying transitions calculated in this study are categorized as metal-to-ligand charge-transfer (MLCT) transitions because the metal orbitals involved in the transitions have significant admixture of ligand π orbitals with amount of metal 5d character of three highest occupied molecular orbitals which are 50.2%, 47.8% and 47.8%, respectively. From the analysis of absorption spectrum of this complex, it was found that the singlets and triplets calculated in this study are distributed in the range of 270–350 and 340–410 nm in absorption spectrum.</P>
서해안 천수만 일대 양식 조피볼락(Sebastes schlegeli)의상피 선충 감염현황
서한길 ( Han Gill Seo ),서정수 ( Jung Soo Seo ),류민경 ( Min Kyung Ryu ),이은혜 ( Eun Hye Lee ),권세련 ( Se Ryun Kwon ),강종순 ( Jong Soon Kang ),노윤산 ( Yun San No ),최혜승 ( Hye Sung Choi ),정승희 ( Seung Hee Jung ),한현자 ( Hy 한국수산과학회 2014 한국수산과학회지 Vol.47 No.5
We investigated a nematode infection in the epithelial tissue of rockfish Sebastes schlegeli cultured in Cheonsu Bay, western Korea, from May 2013 to April 2014. Nematodes infected the epithelial tissues of various external organs, including the fins, operculum, nares, mouth, and head. Over a 1-year period, the overall nematode infection rate in rockfish was 55% (n=89/163): 56.7% (n=17/30) in May 2013, 88% (n=29/33) in August 2013, 0% (n=0/30) in October 2013, 70% (n=21/30) in January 2014, and 55% (n=22/40) in April 2014. During this study, the only massmortality of cultured rockfish in Cheonsu Bay was in August 2013, when we identified skin wounds on the rockfish caused by the nematodes escaping from their hosts. During this period, the accumulated mortality for 2 weeks was1.4-22.4% in different farms. In addition, several pathogenic bacteria (Photo bacterium damselae, Vibrio spp., and Streptococcus iniae) were isolated from the moribund rockfish; these were thought to be transmitted through the skin wounds caused by the nematodes.