• Current Optics and Photonics
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• 제1권4호
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• pp.278-283
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• 2017

We theoretically study the dynamics of water tetramer in intense femtosecond laser pulses with different frequencies. The simulations are carried out by incorporating the molecular dynamics method non-adiabatically into the time-dependent local-density approximation (TDLDA-MD). Three typical scenarios of water tetramer including the normal vibration with enlarged OH bonds, free OH bonds breaking and the pure Coulomb explosion are presented by investigating the electronic and ionic dynamics. The result indicates that the ionization is enhanced and the corresponding fragmentation effect as well as the damping of the dipole moment are found more notably when increasing the laser frequency especially when the frequency falls in the resonant region of the absorption spectra. The study of the level depletion reveals that the ratio of the emission amount from different levels can be controlled by changing the laser frequency referring to the Keldysh parameter.

• Bulletin of the Korean Chemical Society
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• 제30권5호
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• pp.1143-1146
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• 2009

[$Mn_{12}O_{12}(azo-L)_{16}(H_2O)_4$] (1), a new Mn12 single molecule magnet containing a photochromic azobenzene ligand, has been successfully synthesized by substitution of acetate ligand of Mn12 with 6-[4-{4-hexyloxyphenyl( azo)}-phenoxy]hexanoic-1-acid. The reversible photoisomerization of the azobenzene group was confirmed by UV-visible absorption spectroscopy. The temperature and field dependence of dc susceptibility and the temperature and the frequency dependence of ac susceptibility were measured for the cis and the trans isomer of 1. The magnetization value of the cis isomer in dc measurement is higher than that of the trans isomer. The cis isomer of 1 has a slower relaxation because cis-trans photoisomerization of the azobenzene group in peripheral ligands induces changes in its structure and dipole moment.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2004년도 춘계학술대회 논문집
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• pp.9-13
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• 2004

In this paper, evaluation of physical properties about dielectric relaxation phenomena by the detection of the surface pressures and displacements current on the monolayer films of phospolipid monomolecular DLPC, DMPC using pressure stimulus. As a result, the changed surface pressure, displacement current and the transition forms of dipole moment of phospolipid monomolecular in area per molecular by pressure stimulus were conformed well. It was known that the monolayers by linear relationship for decision of dielectric relaxation time between compressure speed and molecule area By according to the linear relationship relation get that frictional constant, DLPC was $1.89{\times}10^{-19}$[Js] and DMPC was $0.722{\times}10^{-19}$[Js]. It is found that the phospolipid monolayer of dielectric relaxation takes a little time and depend on the molecular area.

• 대한화학회지
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• 제37권4호
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• pp.448-452
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• 1993

Folate 유사체의 anti-folate 활성과 물리적 성질의 상관성을 찾기 위하여 기하구조 파라미터, 쌍극자 모멘트, net charg, HOMO, LUMO 에너지 등 전자의 구조적 특성을 MM2와 MOT에 의해 검토하였다. 전자적 성질은 folate 유사체의 inhibition과 어떠한 상관성도 보이지 않았으며 형태분석에 의한 기하구조 파라미터가 상관성을 나타내었다.

• E2M - 전기 전자와 첨단 소재
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• 제9권7호
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• pp.696-701
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• 1996

In this study, deposited lipid membranes on the electrode and detected thermally stimulated displacement current generated from it. The researchers examined displacement current of electric conduction organic monolayer generated due to orient change of monolayers alkylchain and changed of dipole moment vertical component due to thermally stimulated. We paid attention to the phase transition temperature obtained by the thermally stimulated displacement current of lipid membrane layers this time. We detected the thermally stimulated displacement current peak of layers. From above results the transition temperature dilauroylphosphatidylcholine layers is about 43.deg. C. This study also compared above results with those obtained by differential thermal analysis method.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2000년도 추계학술대회 논문집
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• pp.53-56
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• 2000

Langmuir-Blodgett(LB) technique is the best candidate for the future molecular electronic devices. But, these molecular thin film devices require the bulk properties that are influenced by the molecular orientations. So, this is of current interest in molecular electronic device fabrications of new materials. In this study, quantitative evaluation of molecular orientation in LB films of PAAS was performed by comparing the absorption intensities of the FT-IR transmission and reflection-absorption spectra and the polarized UV/visible absorption spectra. It was found that the polar angle( $\theta$ ) of the dipole moment is about 68$^{\circ}$ and the tilting angle of the alkyl chain is about 11.5$^{\circ}$

• Bulletin of the Korean Chemical Society
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• 제6권1호
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• pp.37-40
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• 1985

The electrical conductance and UV absorbance of 4,N-dimethyl Pridinium Iodide (NDMPI) were measured in the ethanol volume percentage, 95, 90, 80 and 60 of an ethanol-water mixture at 15, 25, 35 and $45^{\circ}C$. Ionic association constants(K) of NDMPI were evaluated in accordance with a combined method of conductance UV absorbance. The ion size parameter (${\gamma}_{\pm}$) and dipole momemt (${\mu}_{A+D-}$) of NDMPI were obtained from the values of K and dielectric constant. The ${\mu}_{A+D-}$- values were in good agreement with the values of transition moment(${\mu}_{mn}$) which is calculated form the UV peak values. The large negative values of the electrical enthalpy (${\Delta}H_{el}^{\circ}$) and entropy (${\Delta}H_{el}^{\circ}$ ) have proved that NDMPI had a positive hydration. The positive values of entropy (${\Delta}S^{\circ}$) means the formation of NDMPI ion goes with dehydration.

• Bulletin of the Korean Chemical Society
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• 제15권12호
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• pp.1070-1079
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• 1994

Quantitative Structure-Activity Relationship (QSAR) studies are performed for the sets of 40 quinolones and 47 naphthyridines. Net charge, van der Waals volume, polarizability, and dipole moment are empolyed as theoretical descriptors(independent variables) to find the relationship between activity and physicochemical properties such as electrostatic effect, steric effect, and transferability. The results are analyzed by the regression and the factor analysis. It is found that for Gram-negative bacteria, the QSAR of quinolone and naphthyridine are substantially different: to describe the activity, the electrostatic effect is the most important for quinolone, and the steric effect and the transferability for naphthyridine.

• Bulletin of the Korean Chemical Society
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• 제20권5호
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• pp.587-591
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• 1999

A molecular dynamics simulation study on the structure and dynamics of Na+ ions in non-rigid dehydrated Na12-A zeolite framework at 298.15 K was conducted using the same method reported in previous studies on rigid and non-rigid Na12-A zeolite frameworks. The agreement between the experimental and calculated results for the zeolite-A framework atoms of structural parameters for non-rigid dehydrated Na12-A zeolite is generally quite good, and for the adsorbed Na+ions the agreement is acceptable. The calculated bond lengths are generally in good agreement with the experimental results and other theoretical data. The calculated IR spectrum by Fourier transform of the total dipole moment autocorrelation function shows two major peaks around 2700 cm-1 and 7000 cm-1. The former appeared in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, indicating a new formation of a vibrational mode of the framework due to the adsorption of Na+ ions. The peaks above 6200-6800 cm-1 in non-rigid dehydrated Nal2-A zeolite are much larger than those in non-rigid dehydrated H12-A zeolite.

• Bulletin of the Korean Chemical Society
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• 제13권6호
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• pp.613-620
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• 1992

The solvent-dependent photophysical properties of 2-biphenylcarboxylic acid (2BPCA) and 4-biphenylcarboxylic acid(4BPCA), which have a pre-twisted conformation in the ground state, have been investigated. The fluorescence spectra of 4BPCA show vibrational structure with a non-mirror image to the absorption spectra in nonpolar solvent while those of 2BPCA show no structure even in nonpolar solvents. As the solvent polarity increases, the fluorescence spectra become diffuse and broad with a strong red shift resulting in the large Stokes shift. The large fluorescence Stokes shift of BPCA's in polar solvent is also partially due to an intramolecular charge transfer (ICT) interaction in the excited state, as demonstrated by the large dipole moment in the excited state (7.6-10.6 D). The fluorescence decay behaviors of BPCA's (decay-times and their pre-exponential factors) also depend on solvent polarity in agreement with the solvent-dependent properties of the steady-state fluorecence. The data have been discussed in terms of change in the excited-state potential energy surface with respect to change of the dihedral angle of biphenyl moiety.