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Ting‐Ting Zhang Xiao‐Xia Qi Jianfeng Jia Hai‐Shun Wu 《International journal of quantum chemistry》2013,113(7):1010-1017
Quantum chemistry methods are applied to investigate the electronic structures, injection and transport properties, absorption and phosphorescence mechanism of a series of Iridium (III) complexes [Ir(C∧N)2(L)2]+ (L = 4‐pyCO2Et; C∧N = 2‐phenylpyridine, 1 ; 2‐(4‐tolyl)pyridine, 2 ; 2‐(4,6‐difluorophenyl)pyridimato, 3 ; benzoquinoline, 4 ), which may be used as emitters on organic light emitting diodes (OLEDs). Calculations of ionization potentials and electron affinities are used to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energy (λ) calculations show that the four complexes are suitable as emitters in OLEDs. The absorptions and emissions can be tuned by adding substituent to the ppy ligand or extending the π‐conjugation effect of the C∧N ligand, and quantum yields of 1 – 4 are investigated. In addition, no solvent effect is observed in the absorption and emission spectra. © 2012 Wiley Periodicals, Inc. 相似文献
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Fumiko Fujisaki Sachi Hiromatsu Yumiko Matsumura Aki Fukami Nobuhiro Kashige Fumio Miake Kunihiro Sumoto 《Journal of heterocyclic chemistry》2013,50(2):417-424
In connection with our studies on antibacterial active compounds in the class of new oxazolidinones against Gram‐positive (Staphylococcus aureus) and Gram‐negative (Escherichia coli) strains, some molecular modifications were attempted. In this study, molecular modifications of 4‐aminomethyloxazolidin‐2‐ones ( 3a ) to the corresponding 4‐acylaminomethyloxazolidin‐2‐one derivatives ( 3c–d ) and preparations of the represented twin‐drug type molecules ( 10–14 ) were investigated. Some additional 4‐dialkylaminomethyloxazolidin‐2‐ones ( 2 ) were also synthesized. The synthesized compounds were evaluated for antibacterial activity with Gram‐positive (S. aureus) and Gram‐negative (E. coli) strains. 相似文献
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Tetsuo Sakamoto Kenji Ohishi Shun‐ichi Hayashi Masaaki Fujii 《Surface and interface analysis : SIA》2013,45(8):1309-1312
Aiming for the highly sensitive analysis of aromatic hydrocarbons in organic mixtures, selective ionization using an ultraviolet laser ionization technique was examined for the determination of sputtered neutral species on organic surfaces. The mass spectrum of a model mixture containing pyrene and n‐alkane showed that only pyrene was ionized and detected, whereas a mass spectrum without laser irradiation, i.e. in the case of secondary ion mass spectrometry, was dominated by many n‐alkane fragment peaks. This technique was applied for the detection of polyaromatic hydrocarbons adsorbed on diesel exhaust particles. Two kinds of polyaromatic hydrocarbons were clearly detected because many aliphatic fragment signals were suppressed by means of ultraviolet laser ionization. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
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The interactions between potassium perfluorooctanesulfonate (PFOS) and bovine serum albumin (BSA) were studied by fluorescence spectroscopy. The association constants between PFOS and BSA were obtained by fluorescence enhancing and fluorescence quenching respectively. Furthermore, fluorescence quenching was studied at different temperatures, and the binding constant was also determined by the method of fluorescence quenching. According to the thermodynamic parameters, the main binding force could be judged. The experimental results revealed that BSA and PFOS had strong interactions. The mechanism of quenching belonged to dynamic quenching and the main sort of binding force was hydrophobic force. IR-spectra proved the interaction changed the conformation of BSA. 相似文献
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Prof. Dr. Fumitoshi Shibahara Shun‐ichiro Kobayashi Toshifumi Maruyama Prof. Dr. Toshiaki Murai 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(1):304-313
Addition reactions of thioamide dianions that were derived from N‐arylmethyl thioamides to imines and aziridines were carried out. The reactions of imines gave the addition products of N‐thioacyl‐1,2‐diamines in a highly diastereoselective manner in good‐to‐excellent yields. The diastereomeric purity of these N‐thioacyl‐1,2‐diamines could be enriched by simple recrystallization. The reduction of N‐thioacyl‐1,2‐diamines with LiAlH4 gave their corresponding 1,2‐diamines in moderate‐to‐good yields with retention of their stereochemistry. The oxidative‐desulfurization/cyclization of an N‐thioacyl‐1,2‐diamine in CuCl2/O2 and I2/pyridine systems gave the cyclized product in moderate yield and the trans isomer was obtained as the sole product. On the other hand, a similar cyclization reaction with antiformin (aq. NaClO) as an oxidant gave the cis isomer as the major product. The reactions of N‐tosylaziridines gave the addition products of N‐thioacyl‐1,3‐diamines with low diastereoselectivity but high regioselectivity and in good‐to‐excellent yields. The use of AlMe3 as an additive improved the efficiency and regioselectivity of the reaction. The stereochemistry of the obtained products was determined by X‐ray diffraction. 相似文献
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Adaptive lambda square dynamics simulation: An efficient conformational sampling method for biomolecules 下载免费PDF全文
A novel, efficient sampling method for biomolecules is proposed. The partial multicanonical molecular dynamics (McMD) was recently developed as a method that improved generalized ensemble (GE) methods to focus sampling only on a part of a system (GEPS); however, it was not tested well. We found that partial McMD did not work well for polylysine decapeptide and gave significantly worse sampling efficiency than a conventional GE. Herein, we elucidate the fundamental reason for this and propose a novel GEPS, adaptive lambda square dynamics (ALSD), which can resolve the problem faced when using partial McMD. We demonstrate that ALSD greatly increases the sampling efficiency over a conventional GE. We believe that ALSD is an effective method and is applicable to the conformational sampling of larger and more complicated biomolecule systems. © 2013 Wiley Periodicals, Inc. 相似文献
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