• Bulletin of the Korean Chemical Society
• /
• v.19 no.3
• /
• pp.308-313
• /
• 1998

A thermally irreversible photochromic system, 2,3-bis(2,4,5-trimethyl-3-thienyl)maleic anhydride (MTMA), has been studied by semi-empirical molecular orbital methods. There are one pair of stable conformations for the closed-ring form and three pairs for the open-ring form, each pair consisting of two mirror-image conformations. Interconversion between the parallel and anti-parallel conformations of the open-ring form is restricted due to high energy barriers. Only the anti-parallel conformation appears to be responsible for photochromic cyclization. Thermostability of the compound is attributed to an avoided crossing at high energy in the ground states of the isomers, whereas the photoreactivity can be explained by the mutually connected excited singlet (S1) states of the isomers, forming a double well potential with a low energy barrier. The large solvent effects can be partly explained with the low dipole moment of the anti-parallel conformation of MTMA in the S1 state. The large variation of quantum efficiency suggests that excess vibronic energy can be utilized to provide the activation energy for the photochromic reaction.

• Journal of the Korean Vacuum Society
• /
• v.19 no.5
• /
• pp.347-352
• /
• 2010

To research the reduction of the dielectric constant depending on the ionic and electronic effects, the dielectric constant of SiOC film was obtained by C-V measurement using the structure of metal/SiOC film/Si, and $n^2$ calculated by the refractive index. The dielectric constant of SiOC film consists with dipole, ions and electrons. However, the dipole moment is ignored in the effect of dielectric constant in SiOC film. THe SiOC film was deposited by the plasma energy, and the gas precursor was dissociated and recombined. Therefore, the dielectric constant of the deposited film consisted of the polarity with ions. THe dielectric constant decreased after annealing process, because of the evaporation of OH hydroxyl group with polarity. The ideal SiOC film as low-k materials was annealed film with lowering the polarity, which is suitable for physical-chemical and electrical properties as an inter layer dielectric materials.

• Journal of the Korean Electrochemical Society
• /
• v.22 no.2
• /
• pp.53-59
• /
• 2019

To examine the solution structure of electrolytes, it is very important to understand ion-ion and ion-solvent interactions. In this review, we introduce the basic principle of dielectric relaxation spectroscopy (DRS) and studies of electrolyte structure. DRS is a type of impedance method, which measures the dielectric properties of electrolytes over a high frequency domain at levels of tens of GHz. Therefore, DRS provides information on the different polar chemical species present in the electrolyte, including the type and concentration of free solvents and ion pairs with dipole moments. The information of DRS is complementary to the information of conventional analytical techniques (Infrared/Raman spectroscopy, nuclear magnetic resonance (NMR), etc.) and thus enables a broad understanding of electrolyte structure.

• Journal of the Korean Chemical Society
• /
• v.25 no.4
• /
• pp.228-235
• /
• 1981

Ultraviolet spectrophotometric investigation were carried out on the systems of pyridine, ${\beta}$-picoline and 3,5-lutidine with iodine in carbon tetrachloride. The results reveal the formation of one to one molecular complexes of the type, $C_5H_5N{\cdot}I_2$, ${\beta}-C_5H_4(CH_3)N{\cdot}I_2$ and 3,5-$C_5H_3(CH_3)_2N{\cdot}I_2$. The equrilibrium constants of complexes were obtained in consideration of that absorption maxima have the blue shift with the increasing temperatures according to the formation of the charge transfer complexes. The thermodynamic parameters, ${\Delta}H$, ${\Delta}G$ and ${\Delta}S$ for the formation of the charge transfer complexes were calculated from these values. These results indicated that the relative stabilities of the pyridine, ${\beta}$-picoline and 3,5-lutidine complexes with iodine increase in the order, pyridine < ${\beta}$-picoline < 3,5-lutidine. These results were supposed to be the influence resulted from increase of electron density by the positive inductive effect and the dipole moment of the steric hindrance effect. And this results were compared and discussed with polymethylbenzene-iodine CT-complexes.

• Journal of the Korean Chemical Society
• /
• v.42 no.6
• /
• pp.646-651
• /
• 1998

The molecular structure of sulfur compounds and the retention relationship are studied by gas chromatography. Analyzed sulfur compounds are, hydrogen sulfide, sulfur dioxide, carbon disulfide, ethyl mercaptan, dimethyl sulfide, iso-propyl mercaptan, normal propyl mercaptan, ethyl methyl sulfide, tert-butyl mercaptan, tetrahydrothiophene, thiophene, and 2-chlorothiophene. Multiple linear regression explains the retention relationship of molecular descriptors. In GC the temperature program is 30$^{\circ}C$ held for 10.5 min, and then increased to 150$^{\circ}C$ at a rate 15$^{\circ}C$/min. Predicted equation for relative retention time (RRT) using SAS program is as follows; $RRT=0.121bp+14.39dp-8.94dp^2+0.0741sqmw-35.78\; (N=8,\; R^2=0.989, \;Variance=0.175,\;F=66.21)$. RRTs are function of boiling point, the square root of molecular weight, molecular dipole moment, and boiling point effects mostly on RRT. The RRT is maximized at the molecular dipole moment of 0.805D, when using nonpolar columns. The planar and highly symmetric compounds are eluted slowly. The square, of correlation coefficient $(R^2)$ using SAS program, is 0.989, and the variance is 0.175 in training sets. For three sulfur compounds, the variance between observed RRTs and predicted RRTs is 0.432 in testing sets.

• Journal of the Korean Magnetics Society
• /
• v.18 no.5
• /
• pp.180-184
• /
• 2008

The relation of ferromagnet anisotropic magnetization and the antiferromagnet atomic spin configuration has been investigated for variously angles of unidirectional deposition magnetic field of FeMn layer in Corning glas/Ta(5 nm)/NiFe(7 nm)/FeMn(25 nm)/ Ta(5 nm) multilayer prepared by ion beam deposition. Three unidirectional deposition angles of FeMn layer are $0^{\circ},\;45^{\circ}$, and $90^{\circ}$, respectively. The exchange bias field ($H_{ex}$) obtained from the measuring easy axis MR loop was decreased to 40 Oe in deposition angle of $45^{\circ}$, and to 0 Oe in the angle of $90^{\circ}$. One other side hand, $H_{ex}$ obtained from the measuring hard axis MR loop was increased to 35 Oe in deposition angle of $45^{\circ}$, and to 79 Oe in the angle of $90^{\circ}$. Although the difference of uniderectional axis between ferromagnet NiFe and antiferromagnet FeMn was 90o, the strong antiferromagnetic dipole moment of FeMn caused to rotate the weak ferromagnetic dipole moment of NiFe in the interface. This result implies that one of origins for exchange coupling mechanism depends on the effect of magnetic field angle during deposition of antiferromgnet FeMn layer.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.5
• /
• pp.1722-1728
• /
• 2012

During the analyzing processes of the compounds, some researchers are puzzled by the analytical signals for some TSNAs (with or without splitting peaks at various pHs and temperatures). In this work, a detailed theoretical study of structural and thermal properties of the $E/Z$ isomers of TSNAs and the corresponding protonated structures was performed using DFT methods. The calculations showed that the $E$ isomers are almost stable than $Z$ isomers, while the $Z$ isomers would be more stable when in protonation. The calculated results predicted the possibility of separation of their $E$ and $Z$ isomer forms and also showed that protonation affects the dipole moment of molecules significantly (0.1-0.5 to 0.7-2.1 Debye). The calculations agreed well with the experiments that the split-up of the HPLC signal for TSNAs into two peaks are very sensitive to the pH and temperature of the mobile-phase.

• Journal of the Korean Chemical Society
• /
• v.44 no.2
• /
• pp.102-108
• /
• 2000

Relative retention times (RRTs) of RAH molecules in HPLC are trained and predicted intesting sets using a multiple linear regression (NLR) and an artificial neural network (ANN). The maindescriptors in QSRR are molecular connectivity ($^1X_v,\;^2X_v$), the length-to-breadth ratios (L/B), and molecular dipole moment(D). L/B which is related with slot model is a good descripter in ANN, but isn't in MLR. Varainces which show the accuracy of prediction times in testing sets are 0.0099, 0.0114 for ANN and MLR, respectively. It was shown that ANN can exceed the MLR in prediction accuracy.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.10
• /
• pp.3423-3426
• /
• 2012

Dielectric measurement on binary mixtures of Allyl chloride (ALC) with 2-Pentanone (2-PE) and 2-Hexanone (2-HE) has been carried out over the entire concentration range using Time Domain Reflectometry (TDR) technique at various temperatures in microwave frequency range of 10 MHz to 10 GHz. The static dielectric constant, excess static dielectric constant (${\varepsilon}^E_S$), effective Kirkwood correlation factor ($g^{eff}$) of binary mixtures over entire concentration range were determined to study the effect of increasing alkyl group of ketones on hetero molecular interaction. It was found that magnitude of excess static dielectric constant of mixtures increases with increase of alky group of ketones. The study reveals that the dipole moment of Allyl chloride in mixture have antiparallelism tendency where as 2-pentanone and 2-hexanone have parallelism tendency. Excess static dielectric constant is also fitted to Redlich-Kister equation to get information about rates of multimers formation.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.5
• /
• pp.1397-1402
• /
• 2014

The complete active space self-consist field method followed by the internally contracted multireference configuration interaction method has been used to compute the potential energy curves of $X^2\prod_g$, $a^4\prod_u$, $A^2\prod_u$, $b^4\sum_{g}^{-}$, and $B^2\sum_{g}^{-}$ states of $S{_2}^+$ cation with large correlation-consistent basis sets. Utilizing the potential energy curves computed with different basis sets, the spectroscopic parameters of these states were evaluated. Finally, the transition dipole moment and the Franck-Condon factors of the transition from $A^2\prod_u$ to $X^2\prod_g$ were evaluated. The radiative lifetime of $A^2\prod_u$ is calculated to be 887 ns, which is in good agreement with experimental value of $805{\pm}10$ ns.