• 한국재료학회지
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• 제33권6호
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• pp.236-241
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• 2023

Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative to conventional electrical energy generation. D-A molecular systems, which have a triphenylamine (TPA) moiety linked with a benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells. Here, a series of donor-acceptor-π-acceptor (D-A-π-A) small molecule donors (SMD) derived from triphenylamine (TPA) donor and benzothiadiazole (BTD) acceptor building blocks, were designed for BHJ organic solar cells. The small molecule donors SMD1-4 were studied using density functional theory (DFT) and time dependent-DFT (TDDFT) methods, to understand the effect of cyano and fluorine group functionalization on their properties. The effect of structure alteration by cyano and fluorine group functionalization on the optoelectronic properties, the calculated highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO gaps were theoretically explored. The V_oc (open-circuit photovoltage) and fill factor (FF) for SMD1-4 were obtained with a PC₇₁BM acceptor, which showed that these organic small molecules are potential small molecule donors for organic bulk heterojunction solar cells.

• 대한화학회지
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• 제55권3호
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• pp.385-391
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• 2011

Phenol-$(H_2O)_2$ 착물의 여기상태 수소 결합 동력학을 시간 의존 밀도 함수 이론(TDDFT) 법으로 연구하였다. 수소-결합된 착물에 대한 바닥 상태 및 다른 전자 여기 상태들 ($S_1$와 $T_1$)에서의 기하학적 구조와 IR 스펙트라를 밀도 함수 이론(DFT)와 TDDFT 방법을 사용하여 계산하였다. 페놀과 두 물분자 간에 3개의 수소 결합으로 구성된 고리가 형성되었다. 세 개의 수소 결합에서 분자간 수소결합 $O_1-H_2{\cdots}O_3-H$은 $S_1$ 그리고 $T_1$ 상태에서 더 강해졌지만, 수소결합 $O_5-H_6{\cdots}O_1-H$은 $S_1$과 $T_1$상태에서 약해졌다. 이러한 결과들은 다른 전자 상태에서 수소 결합과 hydrogen-bonding groups의 결합 길이의 변화를 이론적으로 모니터링하여 얻었다. 수소 결합 $O_1-H_2{\cdots}O_3-H$가 $S_1$와 $T_1$ 상태 모두에서 강화된다는 것은 OH(phenol)의 계산된 신축 진동 모드가 광 여기에 의해 적색-이동한다는 것으로부터 확인 되었다. 전자 여기 상태에서 수소 결합이 강해지고 약해지는 행동은 phenol-$(H_2O)_n$의 다른 고리 구조에 존재할 수 있다.

• Bulletin of the Korean Chemical Society
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• 제30권9호
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• pp.2077-2082
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• 2009

The conformational and electronic properties of 2-cyano-3-(thiophen-2-yl)acrylic acid (TCA) in analogues used as sensitizers in dye-sensitized solar cells was examined using density functional theory (DFT) and natural bond orbital analysis methods. A relaxed potential energy surface scan was performed on NKX-2677 by rotating the C-C bond between the thiophene and cyanoacrylic acid which yielded activation energy barriers of about 13 kcal/mol for both E and Z configurations. The most stable conformation of all the analogues was E-180 except for NKX-2587 which has an electrostatic repulsion between the oxygen of the coumarin and the nitrogen of the cyanoacrylic acid. The increase in the electron delocalization between the thiophene and cyanoacrylic acid influences the stability for most of the analogues. But for NKX-2600, even though there was a greater deviation from the planarity of TCA, the stability was mainly due to the presence of a weak hydrogen bond between the hydrogen of the methyl group of the amine located in the donor moiety and the nitrogen of the cyanoacrylic acid. The vertical excitation energies of the analogues containing TCA were calculated by time-dependent DFT method. There were slight differences in its vertical excitation energies but the oscillator strengths vary significantly especially in the case of NKX-2600.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• ALGAE
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• 제32권1호
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• pp.75-86
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• 2017

Polysaccharides of marine algae exhibit different structural characteristics and interesting biological functions. In this study, crude polysaccharides (CP) of eleven Sri Lankan marine algae obtained through hot water extraction and ethanol precipitation were investigated for DPPH, alkyl, and hydroxyl radical scavenging activities using electron spin resonance spectrometry and for intracellular reactive oxygen species scavenging activity in the Chang liver cell line. Characterization of CPs was done by Fourier transform infrared (FTIR) spectroscopy and by analysis of the monosaccharide composition. Time-dependent density functional theory quantum-chemical calculations at the RB3LYP/6-31G(d,p) level for constructed dimeric units of the corresponding polysaccharides were used to resolve the FTIR spectra. CPs from Chnoospora minima showed the highest DPPH and alkyl radical scavenging activities and higher intracellular reactive oxygen species scavenging effects for both AAPH and $H_2O_2$ induced ROS production in "Chang" cells. The major polysaccharide constituent in C. minima CP was identified as fucoidan and it displayed a higher sulfate content. The degree of sulfation of these polysaccharides suggests a positive correlation with the observed antioxidant properties.