• 제목/요약/키워드: Charge transfer interaction

검색결과 86건 처리시간 0.023초

소랄렌의 광화학 반응에 대한 이론적 연구 (Ⅱ) 소랄렌 광생성물의 구조에 대하여 (Theoretical Studies on the Photochemical Reaction of Psoralens (Ⅱ) Structure-Activity Studies on the Psoralen Photoadducts)

  • 김자홍;손성호;양기수;홍성완
    • 대한화학회지
    • /
    • 제38권1호
    • /
    • pp.8-12
    • /
    • 1994
  • 소랄렌과 티민과의 구조-활성화에 대한 연구로써 소랄렌<>티민, 티민<>소랄렌<>티민의 들뜬 복합체의 모델화합물을 가정하고, 이들의 전자구조 및 전하이동량을 반경험적으로 분자궤도법으로 고찰하였다. 소랄렌의 광생성물에 대한 입체구조는 단일 부가생성물인 경우에는 trans-anti형의 소랄렌(3,4)<>티민(5,6)결합과 이중 부가생성물인 경우에는 cis-anti형태의 티민(5,6) <> (4',5')소랄렌(3,4) <>(5,6)티민의 결합이 유리하다는 사실을 알았다.

  • PDF

Fetal Bovine Serum을 포함한 세포 배양액에 담근 Indium Tin Oxide 전극 계면의 전기화학적 특성 (Electrochemical Properties of Indium Tin Oxide Electrodes Immersed in a Cell Culture Medium with Fetal Bovine Serum)

  • 최원석;조성보
    • 대한의용생체공학회:의공학회지
    • /
    • 제34권1호
    • /
    • pp.34-39
    • /
    • 2013
  • For the biocompatibility test of implantable devices or for the sensitivity evaluation of biomedical sensors, it is required to understand the mechanism of the protein adsorption and the interaction between the adsorbed proteins and cells. In this study, the adsorption of proteins in a cell culture medium with fetal bovine serum onto an indium tin-oxide electrode was characterized by using linear sweep voltammetry and impedance spectroscopy. We immersed the fabricated ITO electrodes in the culture medium for 30, 60, or 90 min, and then measured the electrochemical properties of electrodes with 10 mM $Fe(CN){_6}^{3-/4-}$ and 0.1 M KCl electrolyte. With an increase of contacting time, the anodic peak current was decreased and the charge transfer resistance was increased. However, both parameters were recovered to the values before contact with the medium after the treatment of Trypsin/Ethylenediaminetetraacetic acid hydrolyzing proteins.

Energy Level Alignment between Hole Injecting HAT-CN and Metals and Organics: UPS and ab-initio Calculations

  • Kang, H.;Kim, J.H.;Kim, J.K.;Kwon, Y.K.;Kim, J.W.;Park, Y.
    • 한국정보디스플레이학회:학술대회논문집
    • /
    • 한국정보디스플레이학회 2009년도 9th International Meeting on Information Display
    • /
    • pp.108-111
    • /
    • 2009
  • We have determined the electronic energy level alignment at the interface between 4,4'-bis-N-phenyl-1-naphthylamino biphenyl (NPB) and 1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile (HAT-CN) using ultraviolet photoelectron spectroscopy (UPS). The highest occupied molecular orbital (HOMO) of 20 nm thick HAT-CN film was located at 3.8 eV below the Fermi level. Thus the lowest unoccupied molecular orbital (LUMO) is very close to the Fermi level. The HOMO position of NPB was only about 0.3 eV below Fermi level at NPB/HAT-CN interface. This enables an easy excitation of electrons from the NPB HOMO to the HAT-CN LUMO, creating electron-hole pairs across this organic-organic interface. We also study the interaction of HAT-CN with a few metallic surfaces including Ca, Cu, and ITO using UPS and ab-inito electronic structure calculation techniques.

  • PDF

A DFT Study on Alkali and Alkaline Earth Metal Encapsulated Fullerene-Like BeO Cluster

  • Ravaei, Isa;Beheshtian, Javad
    • 대한화학회지
    • /
    • 제61권6호
    • /
    • pp.311-319
    • /
    • 2017
  • By using Density Functional Theory (DFT), we have performed alkali metal and alkaline earth metal inside fullerene-like BeO cluster (FLBeOC) in terms of energetic, geometric, charge transfer, work function and electronic properties. It has been found that encapsulated processes of the alkali metal are exothermic and thermodynamically more favorable than alkaline earth metal encapsulation, so that interaction energy ($E_{int}$) of the alkali metal encapsulation FLBeOC is in the range of -0.02 to -1.15 eV at level of theory. It is found that, the electronic properties of the pristine fullerene-like BeO cluster are much more sensitive to the alkali metal encapsulation in comparison to alkaline earth metal encapsulation. The alkali and alkaline earth metal encapsulated fullerene-like BeO cluster systems exhibit good sensitivity, promising electronic properties which may be useful for a wide variety of next-generation nano-sensor device components. The encapsulation of alkali and alkali earth metal may increase the electron emission current from the FLBeOC surface by reducing of the work function.

Crystal Structures of Bromine Sorption Complexes of $Ca^{2+}$-Exchanged Zeolite A

  • 장세복;송성환;김양
    • Bulletin of the Korean Chemical Society
    • /
    • 제16권12호
    • /
    • pp.1163-1167
    • /
    • 1995
  • The structures of dehydrated Ca4Na4-A (a=12.243(1) Å) and of its bromine sorption complex (a=12.214(1) Å) have been determined by single crystal x-ray diffraction techniques in the cubic space groupPm&bar{3}m at 21(1) ℃. Both crystals were dehydrated at 360 ℃ and 2 X 10-3 Torr for 2 days and one crystal was treated with 180 Torr of bromine vapor at 24 ℃ for 1 h. The structures were refined to final error indices, R1=0.066 and R2=0.078 with 192 reflections and R1=0.109 and R2=0.093 with 100 reflections, respectively, for which I>3σ(I). In these structures, four Ca2+ and four Na+ ions are located on two different threefold axes associated with 6-ring oxygens, respectively. In Ca4Na4-A·6Br2, four Ca2+ ions are recessed 0.28(1) Å into the large cavity and four Na+ ions extend 0.63(1) Å into the sodalite unit. A total of six dibromine molecules are sorbed per unit cell. Each Br2 molecule approaches a framework oxide ion axially with O(1)-Br(1)=3.27(2) Å Br(1)-Br(2)=2.66(6) Å and O(1)-Br(1)-Br(2)=172(1)°, indicating a charge-transfer interaction.

Kinetics and Mechanism of the Aminolysis of Benzenesulfonyl, Benzoyl and Benzyl Halides

  • Byung Choon Lee;Dong Sook Sohn;Ji Hyun Yoon;Sun Mo Yang;Ikchoon Lee
    • Bulletin of the Korean Chemical Society
    • /
    • 제14권5호
    • /
    • pp.621-625
    • /
    • 1993
  • Kinetic studies are conducted for the reactions of Y-benzoyl, Y-benzenesulfonyl and Y-benzyl halides with X-anilines in acetonitrile, and the transition state (TS) structures and their variations with substituents X and Y are discussed. The magnitude of the cross-interaction constants, $\rho$xy, is the largest and the inverse secondary kinetic isotope effect (SKIE), $k_H/k_D$ < 1.0, with deuterated aniline nucleophiles is the smallest for benzoyl fluoride reflecting the tightest TS for this compound. The SKIEs for sulfonyl halides are relatively large due to a relatively large, diffuse nature of the reaction center, S, causing weaker steric hindrance to the vibrations of the two N-H(D) bonds. For benzoyl and sulfonyl halides, the trends in $k_H/k_D$ and $Ir_XI$ variations with $\sigma$Y contradict each other, which is rationalized by the negative charge accumulation on the reaction center, CO and SO$_2$, causing inefficient transfer for the substrate with an electron donating substituent.

IPA를 이용한 직장멘토링에서 멘토의 역할 분석 : 멘토와 멘티의 관점에서 (Analysis of Mentors' Roles using IPA in the Workplace Mentoring : From the Perspective of Mentors and Mentees)

  • 김재경;최방길;최일영;손유경
    • 한국IT서비스학회지
    • /
    • 제20권4호
    • /
    • pp.69-80
    • /
    • 2021
  • Many studies have discussed the effectiveness of mentoring from a mentor or mentee perspective. However, it is is necessary to deeply understand the formal mentoring relationship from the perspective of both the mentor and the mentee because the mentoring relationship is the interaction between the mentor and the mentee. Therefore, in this study, the mentors' role through IPA was compared and analyzed from the perspective of mentors and mentees. A survey was conducted on 376 employees of the financial bank, and the managers in charge of the company's official workplace mentoring and employees who participated in the mentoring program were interviewed. As a result of the analysis, mentors are more satisfied with the rewarding experience, while mentees are satisfied with commitment, and organizational ascendency and impact. In addition, mentees judge that "Coach", "Provides support", "Provides vision & widens horizons", "Broaden experience", "Cooperation", "Motivates", "Networking ability", "Provide cross-functional information", "Role model", "Share credit", "Teacher", and "Transfer skills, leadership, & technology" are important as mentor's roles are important. Therefore, in order to foster mentors for effective workplace mentoring, it is necessary to educate the mentor in advance about the mentors' role that the mentee considers to be important.

Electrochemical Studies on Corrosion Inhibition Behaviour of Synthesised 2-acetylpyridine 4-ethyl-3-thiosemicarbazone and Its Tin(IV) Complex for Mild Steel in 1 M HCl Solution

  • Hazani, Nur Nadira;Mohd, Yusairie;Ghazali, Sheikh Ahmad Izaddin Sheikh Mohd;Farina, Yang;Dzulkifli, Nur Nadia
    • Journal of Electrochemical Science and Technology
    • /
    • 제10권1호
    • /
    • pp.29-36
    • /
    • 2019
  • Corrosion inhibition by synthesised ligand, 2-acetylpyridine 4-ethyl-3-thiosemicarbazone (HAcETSc) and its tin(IV) complex, dichlorobutyltin(IV) 2-acetylpyridine 4-ethyl-3-thiosemicarbazone ($Sn(HAcETSc)BuCl_2$) on mild steel in 1 M hydrochloric acid (HCl) was studied using weight loss measurement, potentiodynamic polarisation, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM). The inhibition efficiency increases by increasing the inhibitor concentrations. The polarisation study showed that both synthesised compounds were mixed type inhibitors. The electrochemical impedance study showed that the presence of inhibitors caused the charge transfer resistance to increase as the concentration of inhibitors increased. The adsorption of these compounds on mild steel surface was found to obey Langmuir's adsorption isotherm with the free energy of adsorption ${\Delta}G{^o}_{ads}$ of -3.7 kJ/mol and -7.7 kJ/mol for ligand and complex respectively, indicating physisorption interaction between the inhibitors and 1 M HCl solution.

A Quinoline carboxamide based Fluorescent Probe's Efficient Recognition of Aluminium Ion and its Application for Real Time Monitoring

  • Manivannan, Ramalingam;Ryu, Jiwon;Son, Young-A
    • 한국염색가공학회지
    • /
    • 제32권4호
    • /
    • pp.185-192
    • /
    • 2020
  • A novel binding site for metal ion made by designing molecule with tetrazolo quinoline with hydrazine carboxamide (TQC) and the designed molecule successfully synthesized. The probe works by selectively detecting Al3+ ion via both fluorimetric and colorimetric approach. The probe's effectiveness towards aluminium ion detection is highly sensitive and selective with no substantial interference with other competing ions. The added Al3+ ion to TQC fetched a rapid change of visual color to yellow from colorless, also the response of fluorescence turn-on. The fluorescence turn-on and color change visibly by the probe TQC with Al3+ ion credited to the ICT phenomenon (intramolecular charge-transfer transition). The likely interaction of the probe with aluminium ion has also been there predicted from ESI-MS spectral analysis results. The usefulness of the probe confirmed by practical utility by making a test kit to monitor Al3+ ion in water which showed a naked eye detection by notable color change.

X-선 광전자분광법을 이용한 MgO/Mg 표면에 증착된 Pd의 분석 (X-Ray Photoelectron Spectroscopy Studies of Pd Supported MgO/Mg)

  • 태위승;서현욱;김광대;김영독
    • 한국진공학회지
    • /
    • 제18권4호
    • /
    • pp.281-287
    • /
    • 2009
  • 본 연구에서는 고진공 조건에서 열기화 증착 방법으로 산화막으로 덮인 Mg 리본(MgO/Mg) 위에 Pd을 증착하였다. 고진공 속에서 만든 시료의 전자구조를 in-situ X-선 광전자 분광법 (XPS)을 통하여 분석하였고, 분석 후, FE-SEM을 통해 증착량의 증가에 따른 표면구조의 변화를 확인하였다. Pd 증착량이 1 나노미터 (nm) 이하인 경우에는 증착량 증가에 따른 Pd 나노입자 크기의 증가를 확인하였으며, Pd을 1 nm 이상의 두께로 증착시킨 경우에는 Pd 입자들의 뭉침에 의해 얇은 필름이 형성됨을 관찰하였다. Pd과 기판사이의 전하이동에 의하여 산화물/금속 계면의 Pd 원자들은 부분적으로 양전하를 띔을 확인하였다.