• 제목/요약/키워드: H-bonds

검색결과 492건 처리시간 0.02초

수소 결합에 의한 이차원의 Bis(isonicotinato)tetraaquazinc(II) 착물의 결정구조 (Crystal Structure of Two-Dimensional Bis(isonicotinato)tet-raaquazinc(II) Complex Linked by Hydrogen-Bonds)

  • Park, Ki-Young;Kim, Moon-Jip;Suh, Il-Hwan
    • 한국결정학회지
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    • 제13권1호
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    • pp.17-20
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    • 2002
  • [Zn(L)₂(H₂O)₄] (1) (L = isonicotinate) 착물을 합성하고 구조를 규명하였다 이 착물은 삼사정계, 공간군 P1, a = 6.9062(4) , b = 9.2618(7) , c = 6.3313(3) , α = 104.986(6)°, β = 112.865(4)°, γ = 96.213(6)°, V : 350.41(4) ³, Z = 1로 결정화 되었다. 이 착물의 구조는 최소자승법으로 정밀화하였으며, 최종신뢰도 R₁(wR₂)값은 1225개의 회절반점에 대하여 0.0209및 0.0591이었다. Zn 원자의 배위환경은 isonicotinate 리간드가 서로 trans에 위치한 팔면체 구조를 갖는다 . 또한 화합物 1은 수소결합에 의한 이차원의 사슬 구조로 연결되어 있다

폴리머의 어블레이션 시 소거성 잉크를 이용한 잔유물 제거공정 개발 (Development of Debris-free Process using Erasable Ink for Polymer Ablation)

  • 신동식;이제훈;서정;김도훈
    • 한국레이저가공학회지
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    • 제8권2호
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    • pp.21-32
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    • 2005
  • The excimer laser ablation of a polymer occurs by the excitation of chemical bonds to energy levels that are above the dissociation energy. In this process, however, fragmented debris is finally ejected explosively by the scission of bonds and accumulates on the material surface. In the present work, a process for eliminating surface debris contamination generated by the laser ablation of a polymer is developed. The proposed approach for removing surface debris utilizes an erasable ink pasted on a polymide. The ink pasted polyimide is ablated by KrF excimer laser. The surface debris ejected from the polyimide is then combined with the ink layer on the polymer. Finally, both the surface debris and the ink layer are removed using adhesive tape or alcohol solvent. The results suggest that the erasable ink method is a simple, low cost, and extremely effective debris eliminating process.

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Computational screening of electroactive indolequinone derivatives as high-performance active materials for aqueous redox flow batteries

  • Han, Young-Kyu;Jin, Chang-Soo
    • Current Applied Physics
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    • 제18권12호
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    • pp.1507-1512
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    • 2018
  • The development of an organic-based aqueous redox flow battery (RFB) using quinone as an electroactive material has attracted great attention recently. This is because this battery is inexpensive, produces high energy density, and is environment friendly in stationary electrical energy storage applications. Herein, we investigate the redox potentials and solubilities of indole-5,6-quinone and indole-4,7-quinone derivatives in terms of the substituent effects of functional groups using theoretical calculations. Our results indicate that full-site substituted derivatives of indolequinone are more useful as active materials compared to single-site substituted derivatives. In particular, our calculations reveal that the substitution of $-PO_3H_2$ and $-SO_3H$ functional groups with multiple polar bonds is very effective in increasing the activity of the aqueous RFB. As a strategy to overcome the limitation that the aqueous solubility is intrinsically low because they are organic molecules, we suggest the substitution of functional groups with multiple polar bonds to the backbones of active organic materials. Among 180 indolequinone derivatives, 17 candidates that meet the redox potential standards ($${\leq_-}0.2V$$ or $${\geq_-}0.9V$$) and eight candidates with solubility exceeding 2 mol/L are identified. Three indolequinone derivatives that satisfy both conditions are finally presented as promising electroactive candidates for an aqueous RFB.

Structural and Spectral Characterization of a Chromium(III) Picolinate Complex: Introducing a New Redox Reaction

  • Hakimi, Mohammad
    • 대한화학회지
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    • 제57권6호
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    • pp.721-725
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    • 2013
  • Reaction between 2-pyridinecarboxylic acid (Hpic) and $K_3[Cr(O_2)_4]$ give complex $[Cr(pic)_3].H_2O$ (1) which is characterized by elemental analysis and spectroscopic methods (FT-IR, Raman) and X-ray crystallography. In the crystal structure of 1, chromium atom with coordinated by three nitrogen and three oxygen atoms has a distorted octahedral geometry. Also a water molecule is incorporated in crystal network. Each water molecule acts as hydrogen bond bridging and connects two adjacent complexes by two $O-H{\cdots}O$ hydrogen bonds.

질소-산소 주게 거대고리 화합물의 분자간 수소결합에 관한 NMR 연구 (NMR Investigation on the Intermolecular Hydrogen Bondings of the Macrocyclic Compounds Containing Nitrogen-Oxygen Donor Sets)

  • 윤창주;김정;김시중
    • 대한화학회지
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    • 제29권2호
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    • pp.151-157
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    • 1985
  • 클로로포름 용액에서 1,10-diaza-4,7,13,16-tetraoxacyclooctadecane(cryptand 22), 1,7-diaza-4,10,13-trioxacyclopentadecane(cryptand 21), 1,12,15-triaza-5,8-dioxa-3,4:9,10-dibenzocycloheptadecane ($N_3O_2$) 및 1,12-diaza-5,8-dioxa-3,4:9,10-dibenzocyclotetradecane ($N_2O_2$)의 분자간 수소결합을 $^1H$-nmr 분광법으로 여러 온도에서 조사하였다. 묽은 용액에서 이 화합물들은 -NH기를 통한 수소결합에 의하여 이합체를 형성한다. 수소결합형성에 대한 평형상수 값의 크기는 cryptand 22 > cryptand 21 > $N_3O_2$ > $N_2O_2$의 순위이었다. 이 평형에는 분자구조의 대칭성과 분자내의 -NH기의 수와 위치가 영향을 미치고 있었다.

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Theoretical Investigation of Triple Bonding between Transition Metal and Main Group Elements in (η5-C5H5)(CO)2M≡ER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb; R = Terphenyl Groups)

  • Takagi, Nozomi;Yamazaki, Kentaro;Nagase, Shigeru
    • Bulletin of the Korean Chemical Society
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    • 제24권6호
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    • pp.832-836
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    • 2003
  • To extend the knowledge of triple bonding between group 6 transition metal and heavier group 14 elements, the structural and bonding aspects of ($η^5-C_5H_5$)$(CO)_2$M≡ER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb) are investigated by hybrid density functional calculations at the B3PW91 level. Substituent effects are also investigated with R = H, Me, $SiH_3$, Ph, $C_6H_3-2,6-Ph_2$, $C_6H_3-2,6-(C_6H_2-2,4,6-Me_3)_2$, and $C_6H_3-2,6-(C_6H_2-2,4,6- iPr_3)_2$.

Ferroelectric-Paraelectric Phase Transition of CsH2PO4 studied by Static NMR and MAS NMR

  • Lim, Ae Ran;Lee, Kwang-Sei
    • 한국자기공명학회논문지
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    • 제19권1호
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    • pp.29-35
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    • 2015
  • The microscopic dynamics of $CsH_2PO_4$, with two distinct hydrogen bond lengths, are studied by static nuclear magnetic resonance (NMR) and magic angle spinning (MAS) NMR. The proton dynamics of the two crystallographically inequivalent hydrogen sites were discussed in terms of the $^1H$ NMR and $^1H$ MAS NMR spectra. Although the hydrogen bonds have two inequivalent sites, H(1) and H(2), distinct proton dynamics for the two sites were not found. Further, the $^{133}Cs$ spectrum is more or less continuous near $T_{C1}$ (=153 K). Finally, the phase transition mechanism of $T_{C1}$ in $CsH_2PO_4$ is related to the ordering of protons.

Hydrothermal Synthesis, Crystal Structure of Four Novel Complexes Based on Thiabendazole Ligand

  • Wei, Shui-Qiang;Lin, Cui-Wu;Yin, Xian-Hong;Huang, Yue-Jiao;Luo, Pei-Qi
    • Bulletin of the Korean Chemical Society
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    • 제33권9호
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    • pp.2917-2924
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    • 2012
  • Four novel metal-organic complexes $[Cd_2(IP)_2(TBZ)_2(H_2O)_2]{\cdot}(H_2O)$ (1), $[Zn_4(IP)_4(TBZ)_4]{\cdot}2(H_2O)$ (2), $[Zn_2(BTC)(TBZ)_2(CO_2H)]$ (3), [Co(PDC)(TBZ)] (4) (where IP = isophthalate; TBZ = thiabendazole; BTC = 1,3,5-benzenetricarboxylate; PDC = pyridine-3,4-dicarboxylate) have been prepared and characterized by IR spectrum, elemental analysis, thermogravimetric analysis, and single-crystal X-ray diffraction. X-ray structure analysis reveals that 1, 2, and 3 are one-dimensional chain polymers, while 4 is a two-dimensional network polymer. The TBZ acts as a typical chelating ligand coordinated to the metal center in all complexes. The 1D chain architecture of 1 is constructed from isophthalates and cadmium atoms. A simultaneous presence of chelating, monodentate and bidentate coordination modes of IP ligands is observed in complex 2. In complex 3, the 16-membered rings are alternately arranged forming an infinite 1D double-chain structure. The 2D skeleton of 4 is formed by cobalt ions as nodes and PDC dianions as spacers, through coordination bonds. The hydrogen bonds and ${\pi}-{\pi}$ stacking play important roles in affecting the final structure where complexes 1 and 3 have 2D supramolecular networks, while complexes 2 and 4 have 3D supramolecular architectures.