• Bulletin of the Korean Chemical Society
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• 제28권8호
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• pp.1249-1255
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• 2007

We have investigated the photophysical properties of dansyl-N-methylaminobenzoic acid (DABAH) as a ligand and its lanthanide (Ln3+)-cored complexes (Ln3+-(DABA)3(terpy)) in order to determine the main energy transfer pathway for sensitized near infrared emission of Ln3+ ions (Ln3+ = Nd3+ and Er3+) in Ln3+- (DABA)3(terpy). The fluorescence spectrum of DABAH shows a large Stokes shift with increasing solvent polarity. This large Stokes shift might be due to the formation of a twisted intramolecular charge transfer (TICT) state, as demonstrated by the large dipole moment in the excited state. It is in good agreement with the result that the phosphorescence even in the Gd3+-cored complex based on the DABAH ligand was not observed, maybe due to the highly forbidden character of the S1 → T1 transition in the DABAH ligand. A short decay component (ca. 1 ns) was observed in Er3+-(DABA)3(terpy) whereas the fluorescence lifetimes of DABAH and its Gd3+-(DABA)3(terpy) are observed about ~10 ns. The short component could be originated from the energy transfer process between the ligand and the Ln3+ ion. Based on the fluorescence of DABAH its Ln3+- (DABA)3(terpy), the sensitization of Ln3+ luminescence in the Ln3+-(DABA)3(terpy) takes place by the energy transfer via the TICT state of DABAH in the excited singlet state rather than via the excited triplet state.

• Mass Spectrometry Letters
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• 제13권3호
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

• 대한전기학회:학술대회논문집
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• 대한전기학회 1995년도 하계학술대회 논문집 C
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• pp.1217-1219
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• 1995

The organization of phospholipid monolayers on a water surface was investigated by means of Maxwell-Displacement-Current(MDC)-Measuring technique. The phase transition from the gaseous phase to the gaseous-fluid phase which accompanies the polar ordering of lipid molecules was detected by the technique in the range of immeasurable low surface pressure and the molcular-area which gives the onset of the transition was determined for lipid monolayers. The vertical component of dipole moment of lipid membranes was determined from the charge flowing the rough the circuit, and we measured differential themal analysis of sample.

• 공업화학
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• 제9권3호
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• pp.361-363
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• 1998

Faujasite 표면 수산기를 나타내는 cluster 모델의 전체에너지, 쌍극자모멘트, Wiberg결합차수 및 형식전하를 CNDO/2법을 이용하여 계산하였다. 이에 관한 양자화학적 고찰은 faujasite 표면 수산기의 산세기가 그 기하학적 구조와 Si/Al비에 의존되어 있음을 보여준다. B산성의 세기는 가교형 수산기가 독립형 수산기에 비해 컸었다. 모델분자들의 구조적 안정성은 Si/Al비가 클수록 증가하였다.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1995년도 춘계학술대회 논문집
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• pp.120-123
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• 1995

Maxwell-Displacement-Currnt-Measuring Technique(MDCM) is a simple system for displacement current measuring which consist with two electrodes to the electrometer, With this method, the displacement current flow only when the electric flux density change by the displacement of molecules or charge particles of membrance on the water surface. Thus, It is Possible to detect dynamic behavior of molecules of membrane without any electrical contact with molecule membrane. In this paper, We measure surface pressure, displacement current and dipole moment of phospholipid monolayers on the wafer surface with applied pressure by MDCM and We measured DTA(differential thermal analysis).

• 대한화학회지
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• 제57권4호
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• pp.461-471
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• 2013

Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (${\mu}$), linear polarizability (${\alpha}$), and first-order hyperpolarizability (${\beta}$) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2002년도 International Meeting on Information Display
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• pp.257-259
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• 2002

As a new host material for a red phosphor for PDP applications, has studied (Y,Gd)$Al_3(BO_3)_4$ which gives non-centrosymmetric sites for $Eu^{3+}$ activators. Vacuum ultraviolet (VUV) excitation spectrum of new red phosphor (Y,Gd)$Al_3(BO_3)_4$:$Eu^{3+}$ has two broad bands. One band with the absorption edge at ca. 168 nm is the band-gap absorption of aluminoborate and the other broad band centered 240 nm is the charge transfer transition between $Eu^{3+}$ and the neighboring oxygen anions. The PL spectrum shows the strongest emission at 617 nm due to the electric dipole $^5D_0{\rightarrow}^7F_2$ transition of $Eu^{3+}$, whose luminescent chromaticity is (0.67, 0.33).

• 공업화학
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• 제8권2호
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• pp.262-266
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• 1997

실리카 표면 수산기를 나타내는 분자모델에 대해 CNDO/2계산을 수행하여 Wiberg결합차수, 전체에너지, LUMO에너지, 쌍극자모멘트 및 형식전하를 얻었다. 제안된 모델들의 Br${\ddot{o}}$nsted산성도는 Wiberg결합차수를 이용하여 서술하였다. 계산된 결합차수값들은 수소결합에 따라 큰 차이를 나타내었다. 그러나 실리카 표면수산기의 Lewis산성도는 수산기의 구조와 무관하였다.

• 한국재료학회지
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• 제10권8호
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• pp.564-568
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• 2000

Langmuir-Blodgett(LB) 법은 미래의 분자전자소자를 위한 가장 유력한 수단이며, 이러한 분자박막 소자는 그 성질이 분자는 배향에 영향을 박데 되므로 현재 새로운 물질을 이용하여 분자전자소자의 제작에 있어 관심을 모으고 있다. 본 연구에서는 (N-docosyl quinolinium)-TCNQ(1:2) 전하 이동 착물 LB 막의 분자 배향을 UV/vis 편광흡수 스펙트럼과 FT-IR transmission 및 reflection-absorption 스펙트럼의 흡수강도를 비교하여 정량적으로 평가하였다. 그 결과 TCNQ의 transition dipole moment의 각은 약 56~58。 였으며, 알킬 고리의 경사각은 약 11.1~13。였다. 제작된 Z-형 LB 막의 표면은 고압에서 중앙 높이 차가 3~4$\AA$으로 평탄하였다.

• 대한전기학회논문지
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• 제37권3호
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• pp.163-170
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• 1988

In order to investigate the mechanism of pyroelectricity on polyvinylidene fluoride film, the observations were carried out on the characteristics of infrared spectra, thermally stimulated current and pyroelectric current. As the results obtained from the study, it was concluded that the origin for thermally stimulated current exhibited above room temperature can be attributed to hole injected from anode during poling process. Futhermore it is clarified also that the origin of pyroelectricity observed on the specimen concerned is to spontaneous polarization of CF dipole attached to molecular chain segment, however, the fraction of spontaneous polarization is largely influenced by the amount of hole injected from anode.