• Bulletin of the Korean Chemical Society
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• 제35권4호
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• pp.1098-1104
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• 2014

New electron deficient acceptor-acceptor-acceptor type of monomer unit composed of weak electron accepting benzimidazole and relatively strong electron accepting benzothiadiazole derivatives namely 4,7-bis(6-bromo-1-(2-ethylhexyl)-1H-benzo[d]imidazol-2-yl)benzo[c][1,2,5]thiadiazole (BBB) was synthesized. The Stille polycondensation of the newly synthesized BBB monomer with electron donating 2,6-bis(trimethyltin)-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b']dithiophene (BDT) afforded donor-acceptor-acceptor-acceptor type of polymer namely 2,6-(4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b']dithiophene)-alt-4,7-bis(1-(2-ethylhexyl)-1H-benzo[d]imidazol-2-yl)benzo[c][1,2,5]thiadiazole (PBDTBBB). The opto-electrical studies revealed that the absorption band of PBDTBBB appeared in the range of 300 nm-525 nm and its highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels were positioned at -5.18 eV and -2.84 eV, respectively. The power conversion efficiency (PCE) of the polymer solar cell (PSC) prepared from PBDTBBB:PC71BM (1:2 wt %) blend was 1.90%.

• Nano
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• 제13권10호
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• pp.1850116.1-1850116.14
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• 2018

In this study, we report the mercury ions ($Hg^{2+}$) mediated phosphorus-containing carbon dots (PCDs) as a selective "off-on" fluorescence probe for glutathione (GSH), cysteine (Cys) and homocysteine (Hcys). PCDs obtained by hydrothermal reaction are sensitive to $Hg^{2+}$ ions and its fluorescence can be significantly quenched owing to the electron transfer from the lowest unoccupied molecular orbital (LUMO) of PCDs to $Hg^{2+}$. Interestingly, the weak fluorescence of $Hg^{2+}$-mediated PCDs could be gradually recovered with the addition of GSH, Cys and Hcys. This can be attributed to the formation of $Hg^{2+}-S$ complex due to the super affinity of $Hg^{2+}$-sulfydryl bond. The formation of $Hg^{2+}-S$ complex extremely reduces the oxidation ability of $Hg^{2+}$ that inhibits the electron transfer from LUMO of PCDs to $Hg^{2+}$ and re-opens the native electron transition from LUMO to the highest occupied molecular orbital (HOMO) of PCDs. Thus, the green fluorescence of PCDs is switched on. Furthermore, the present $Hg^{2+}$-mediated PCDs assay exhibits a high selectivity for GSH, Cys and Hcy and has been successfully used to detect the total biothiols content in human urine samples.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.321-321
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• 2011

We have investigated the electronic structure of graphite oxide by photoelectron spectroscopy at the Pohang Accelerator Laboratory, Korea. The typical sp2 hybridization states found in graphite were also seen in graphite oxide. However, the ${\pi}$ state disappeared near the Fermi level because of bonding between the ${\pi}$ and oxygen-related states originating from graphite oxide, indicating electron transfer from graphite to oxygen and resulting in a downward shift of the highest occupied molecular orbital (HOMO) state to higher binding energies. The band gap opening increased to about 1.8 eV, and additional oxygen-related peaks were observed at 8.5 and 27 eV.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.374-374
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• 2010

Charge transfer mechanism of poly(4,4'-aminotriphenylene hexafluoroisopropylidenediphthalimide) (TP6F PI) which exhibits bistable ON and OFF switching has been studied using photoemission electron spectroscopy (PES) and near-edge x-ray absorption fine structure (NEXAFS). Here, we demonstrate novel set-up in which holes are injected by photoemission process instead of direct charge carrier injection via metal electrode. The accumulated charges on the PI surface in the OFF state abruptly flow across the PI film when the bias voltage of a back electrode reaches a specific value, indicating that the film is changed to the ON state. Core level and x-ray absorption spectra probed at charge injection region via photoemission process do not show any evidences implying structural modification of TP6F PI during the phase change. Whereas, in valence band spectra, the highest occupied molecular orbital (HOMO) is shifted toward Fermi level, responsible for improved hole-mobility of TP6F PI of ON state.

• 한국환경성돌연변이발암원학회지
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• 제21권2호
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• pp.113-117
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• 2001

The screening of various molecular descriptors for predicting carcinogenic, mutagenic and teratogenic activities of chlorinated aliphatic compounds as drinking water disinfection byproducts (DBPs) has been investigated for the application of quantitative structure-activity relationships (QSAR). The present work embodies the study of relationship between molecular descriptors and toxicity parameters of the genotoxicity endpoints for the screening of relevant molecular descriptors. The toxicity Indices for 29 compounds constituting the testing set were computed by the PASS program and active values were chosen. We investigate feasibility of screening descriptors and of their applications among different genotoxic endpoints. The correlation to teratogenicity of all 29 compounds was significantly improved when the same analysis was done with 20 alkanes only without alkene compounds. The HOMO (highest occupied molecular orbital) energy and number of Cl parameters were dominantly contributed.

• 공업화학
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• 제23권3호
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• pp.289-292
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• 2012

용액공정이 가능한 저분자 유기반도체, triethylsilylethynyl anthradithiophene (TES ADT)을 기반으로 한 유기박막 트랜지스터에서 금 전극의 일함수를 제어하기 위해 표면을 자기조립 단분자막(self-assembled monolayers, SAMs)으로 개질하였다. Benzothiol (BT)과 pentafluorobenzothiol (PFBT) 자기조립 단분자막을 이용해 금 전극의 일함수를 조절하고 이를 통해 TES ADT의 HOMO 준위에 대한 정공주입장벽을 최소화 하고자 하였다. 또한, solvent annealing 후처리 공정을 통해 TES ADT 박막의 결정성을 향상시켰고, 이를 PFBT로 개질된 금 전극을 기반으로 한 유기박막 트랜지스터에 적용한 경우 $0.05\;cm^2/Vs$의 높은 전계효과 이동도와 $10^6$의 높은 점멸비를 보고하였다.

• 농약과학회지
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• 제5권3호
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• pp.36-40
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• 2001

기질 화합물로 2-N-benzyl-5-phenoxy-3-isothiazolone 유도체를 합성하고 그들의 반응성과 metalaxyl 살균제에 저항성(RPC)과 감수성(SPC)을 나타내는 고추역병균(Phytophthora capsici)들에 대한 살균활성에 미치는 5-치환-phenoxy기의 영향을 검토하였다. 그 결과, 비치환 기질 화합물은 궤도-조절 반응성이 우세하였고 특히, 4-fluoro-치환체 6은 RPC에 그리고 4-nitro-치환체 3은 SPC에 대하여 뚜렷한 선택성을 보였다. RPC에 대한 살균활성은 HOMO 에너지의 적정값(-9.2137 e.v.)에 그리고 SPC는 MR상수의 적정값($7.37cm^3/mol.$)에 주로 의존적이었다. 그리고 Free-Wilson 분석 결과 SPC에는 모든 치환체가 살균활성에 기여하였으나 RPC의 경우에는 methoxy와 bromo-기만이 기여하는 경향이었다.

• Bulletin of the Korean Chemical Society
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• 제31권9호
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• pp.2531-2536
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• 2010

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of two dyes containing diphenylaniline and 4-diphenylamino-diphenylaniline as donor moiety (TPA1 and TPA3). The geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating capability of 4-diphenylamino-diphenylaniline is stronger than that of diphenylaniline. The computed highest occupied molecular orbital (HOMO) energy levels are -5.31 and -4.90 eV, while the lowest unoccupied molecular orbital (LUMO) energies are -2.29 and -2.26 eV for TPA1 and TPA3, respectively, revealing that the interfacial charge transfer between the dyes and the semiconductor electrode are electron injection processes from the photon-excited dyes to the semiconductor conduction band. Furthermore, all the experimental absorption bands of TPA1 and TPA3 have been assigned according to the TDDFT calculations.

• Bulletin of the Korean Chemical Society
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• 제33권5호
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• pp.1659-1663
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• 2012

New semiconducting polymer, poly[1,4-bis(($E$)-2-(5-bromo-3-dodecylthiophen-2-yl)vinyl)benzene], was designed, synthesized and characterized. The structure of polymer was confirmed by $^1H$-NMR, IR and elemental analysis. The polymer was soluble in specific organic solvent. The weight-average molecular weights (MW) of polymer was found to be 11,000 with polydispersity of 1.82. UV-Visible absorption spectrum showed the maximum absorption at 428 nm (in solution) and 438 nm (in film). The highest occupied molecular orbital (HOMO) energy of the polymer is -5.36 eV by measuring cyclic voltammetry (CV). A solutionprocessed polymer thin film transistor device shows a mobility of $8.59{\pm}10^{-4}\;cm^2\;V^{-1}\;s^{-1}$, an on/off current ratio of $2.0{\times}10^4$.

• Bulletin of the Korean Chemical Society
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• 제33권5호
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• pp.1451-1456
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• 2012

A novel tetrathiafulvalene (TTF)-based main-chain polymer (6TTF-polymer) was successfully synthesized via a condensation polymerization between a newly synthesized dihydroxy TTF derivative and a malonyl chloride, and its chemical structure was characterized by spectroscopic techniques. Molecular weight of the 6TTF-polymer (9,030 g/mol by gel permeation chromatography) was large enough to form the ductile film. The electrochemical and optical properties of the 6TTF-polymer were further estimated by cyclic voltammetry, ultraviolet and photoluminescence spectroscopes. The highest occupied molecular orbital level ($E_{HOMO}$=-4.79 eV) and band-gap energy ($E_g$=1.91 eV) of the 6TTF-polymer suggested that TTF-based polymer could act as a good electron donating material for the optoelectronic applications.