• Macromolecular Research
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• 제10권5호
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• pp.273-277
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• 2002

Ultra-thin polymer films containing cobalt(II) meso-tetraphenylporphyrin(CoTPP) have been prepared by vacuum codeposition of the metal complex and trans-2-butene as an organic monomer using an inductively coupled RF glow discharge operating at 7-9 Watts. The polymer films were characterized by sorption measurements. Sorption data obtained for polymer films containing CoTPP indicate that the CoTPP molecules are capable of reversibly binding oxygen molecules. It was found that the adjacent CoTPP molecules in the aggregated metal complex phase could irreversibly share the oxygen molecules. A dispersion of the metal complex molecules in the polymer matrix was made to maintain the reversible reactivity of the metal complex molecules with oxygen in the polymer films via vacuum evaporation process. The Henry mode solubility constant, the Langmuir mode capacity constant, the amount of binding oxygen, and the dissociation equilibrium in the dual mode sorption theory were discussed.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.353-353
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• 2010

Alcohol is a vesatile polar solvent for molecules. As a preparation to deposit large molecules, we studied interaction of solvent molecules on metallic surface. in this work, we report on methanol adsorption on NiAl(110) with scanning tunneling microscopy (STM). These alcohol solvent molecules were deposited by a pulse injection method suitable for deposition of thermally unstable molecules. The injection of liquid alcohol onto the substrate in UHV was performed by using a high-speed solenoid valve with the back-pressure reduced down to 100 Torr. This technique allowed precise control over the amount of dosing of molecules to less than 1 L. Alcohol-induced features, attributed to methoxy, were found on bare NiAl(110) surface.

• 한국자기공명학회논문지
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• 제1권2호
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• pp.126-140
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• 1997

Mesoporous MCM-41 gallosilicate material was synthesized through shifting through shifting gallosilicate polymer equilibrium towards a MCM-41 phase by addition of acid. The location of Cu(II) exchanged into MCM-41 and its interaction with various adsorbate molecules were investigated by electron spin responance and electron spin echo modulation spectroscopies. It was found that in the fresh hydrated material, Cu(II) is octahedrally coordinated to six water molecules. This species is located in a cylindrical channel and rotates rapidly at room temperature. Evacuation at room temperature removes three of these water molecules, leaving the Cu (II) coordinated to three water molecules and anchored to oxygens in the channel wall. Dehydration at 45$0^{\circ}C$ produces one Cu (II) species located in the inner surface of a channel as evidenced by broadening of its ESR lines by oxygen. Adsorption of polar molecules such as water, methanol and ammonia on dehydrated CuNa-MCM-41 gallosilicate material causes changes in the ESR spectrum of Cu (II), indicating the complex formation with these adsorbates. Cu (II) forms a complex with six molecules of methanol as evidenced by an isotropic room temperature ESR signal and ESEM data like upon water adsorption. Cu(II) also forms a complex containing four molecules of ammonia based on resolved nitrogen superhyperfine interaction.

• 한국자기공명학회논문지
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• 제5권1호
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• pp.1-12
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• 2001

ZSM-5 gallosilicate molecular sieves was synthesized and cupric ion was ion-exchanged into the gallosilicate. The locations of Cu(ll) species in the framework and their interactions with various adsorbates were characterized by combined electron spin resonance(ESR) and electron spin echo modulation(ESEM) methods. It was found that in a fresh hydrated material, Cu(II) is octahedrally coordinated to six water molecules. This species is located in the channel intersections of two sinusoidal channels and rotates rapidly at room temperature. Evacuation removes some of these water molecules, leaving the Cu(II) coordinated to less water molecules and anchored to of oxygens in the channel wall. Dehydration produces two Cu(II) species, both of which are located in sites inaccessible to oxygen as evidenced by non-broadening of its ESR lines by oxygen. Adsorption of adsorbate molecules such as water, alcohols, ammonia, acetonitrile and ethylene on dehydrated CuNaH-ZSM-5 gallosilicate materials causes changes in the ESR spectrum of Cu(II), indicating the migration of Cu(II) into main channels to form complexes with these adsorbates there. Cu(II) forms a complex with two molecules of methanol, ethanol and propanol, respectively as evidenced by ESR parameters and ESEM data. Cu(II) also forms a square planar complex with four molecules of ammonia, based on the resolved nitrogen superhyperfine interactions and their ESEM parameters. Cu(II) forms a complex with two molecules of acetonitrile based on the ESR parameters and ESEM data. Interestingly, however, only part of Cu(II) interacts indirectly with one molecule of nonpolar ethylene based on ESR and ESEM analyses.

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1043-1046
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• 2013

Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2007년도 7th International Meeting on Information Display 제7권1호
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• pp.170-173
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• 2007

Cruciform conjugated molecule, 4(DP3T)-benzene bearing terthiophene moieties has been synthesized through Horner-Emmons Reaction using 5-dodecyl-5"-aldehyde-[2,2';5',2"] terthiophene as dendrons and octaethyl benzene- 1,2,4,5-tetrayltetrakis(methylene)tetraphosphonate as the core unit; this molecule has been fully characterized. The terthiophene-based molecule exhibits good solubility in common organic solvents and good self-film forming property. They are intrinsically crystalline as they exhibit well-defined X-ray diffraction patterns from uniform orientations of molecules. Thus, intermolecular interaction can be enhanced to affect the carrier transport phenomena after annealing at $148^{\circ}C$. The semiconducting property of 4(DP3T)-benzene have been evaluated in organic field-effect transistors. 4(DP3T)-benzene exhibit carrier mobility as high as $(6.6{\pm}0.5)$ ${\times}$ $10^{-6}cm^2V^{-1}s^{-1}$.

• Bulletin of the Korean Chemical Society
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• 제14권5호
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• pp.583-588
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• 1993

Encapsulation capacities $(V_{gas})$ of, $H_2,\;N_2,\;CO,\;CH_4$ and CO, for $Cs_{2.5}Na_{9.5}-A (C_s-A)$ and $Na_{12}$-A (Na-A) zeolites have been measured in order to understand the effect of molecular properties on the $V_{gas}$. With appropriate number of large blocking cations on the main windows of cavities in zeolite A, gas molecules can be encapsulated in both the ${\alpha}$ -and ${\beta}$-cages, resulting in much large $V_{gas}.\;V_{gas}$ is proportional to the encapsulation pressure (Pe) and is also dependent on the molecular properties of encapsulated gases themselves, especially on intermolecular forces originated from the quadrupole moments of molecules in the molecular-dimensioned cavities of zeolite A. At the low range of Pe, molecules with larger $V_{gas}$ and intermolecular forces apparently have smaller increasing tendencies of $V_{gas}$ upon increases in Pe, showing a linear relationship between the tendencies and intermolecular forces rather than their sizes. Interactions between encapsulated molecules of $CH_4$ and framework of Cs-A have been estimated and they seem to depend on the number of encapsulated molecules per unit cell. On the basis of calculated density of $CO_2$, presence of liquid-like phase for the encapsulated molecules in the molecular dimensioned cavities of zeolite A is postulated.

• 한국분말재료학회지
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• 제27권6호
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• pp.477-483
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• 2020

Metal-organic frameworks (MOFs) are of significant interest because of their high porosity, which facilitates their utilization in gas storage and catalysis. To enhance their current properties in these applications, it is necessary to elucidate the interactions between molecules in a confined environment that differ from those in bulk conditions. Herein, we study the confined molecular interaction by investigating the solvent-dependent photophysical properties of two different-sized molecules inside MOF-5. Ruthenium tris-bipyridine (Rubpy) and coumarin 153 (C153) are encapsulated in MOF-5. Rubpy with MOF-5 (Rubpy@MOF) is prepared by building MOF-5 around it, resulting in limited space for solvent molecules in the pores. The smaller C153 is encapsulated in the preformed MOF-5 (C153@MOF) by simply soaking the MOF in a concentrated C153 solution. C153@MOF permits more space for solvent molecules in the pore. Their characteristic absorption and emission spectra are examined to elucidate the confined molecular interactions. Rubpy@MOF and C153@MOF exhibit different spectral shifts compared to the guest molecules under bulk conditions. This discrepancy is attributed to the different micro-environments inside the pores, derived from confined host-guest interactions in the interplay of solvent molecules.

• 한국광학회:학술대회논문집
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• 한국광학회 2002년도 하계학술발표회
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• pp.248-249
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• 2002

The gaseous molecular condensation retardation by laser excitation has been known, but with limited success. Condensation inhibition between the gas phase molecules by laser excitation was clearly shown in many experiments.(1)-(2) However, surface condensation inhibition of the excited molecules has been controversial for the last several decades.(3)-(4) In 1994, S. J, Sibener and Y. T. Lee published an experimental evidence of the internal energy dependence of the surface condensation of gaseous $SF_{6}$ and $CCl_4$ molecules. (omitted)

• 한국진공학회:학술대회논문집
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• 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
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• pp.89-89
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• 2012

Arrangement of individual atoms and molecules with atomic precision and understanding the resulting properties at the molecular level are ultimate goals of chemistry, biology, and materials science. For the past three decades, scanning probe microscopy has made strides towards these goals through the direct observation of individual atoms and molecules, enabling the discovery of new and unexpected phenomena. This talk will discuss the origin of forces governing motion of small organic molecules and their extended self-assembly into two-dimensional surface structures by direct observation of individual molecules using scanning tunneling microscopy (STM).