• Mass Spectrometry Letters
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• 제2권1호
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• pp.8-11
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• 2011

Two types of glycerolipids [monoacylglycerols (MAG) and cyclitols] were isolated by reversed phase high-performance liquid chromatography from the methanol extracts of a marine sponge, and analyzed by fast atom bombardment mass spectrometry (FAB-MS) in positive-ion mode. FAB mass spectra of these compounds yielded protonated molecules $[M + H]^+$ and abundant sodiated molecules $[M + Na]^+$ from a mixture of 3-nitrobenzyl alcohol and NaI. The structures of these compounds were elucidated by FAB-collisional-induced dissociation (CID)-tandem mass spectrometry. We carried out collision-indused dissociation (CID) of these lipids in B/E-linked scan mode. The CID B/E-linked scan of $[M + H]^+$ and $[M + Na]^+$ precursor ions resulted in the formation of numerous characteristic product ions through a series of dissociative processes. The product ions formed by charge-remote fragmentation (CRF) provided important information for the identification of the acyl chain structure substituted at the glycerol backbone. Some of the product the ions were diagnostic for the presence of a glycerol backbone or acyl chain structure.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.564-570
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• 2012

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.267-270
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• 2002

Photodissociations of o-, m-, and p-iodotoluene radical cations were investigated by using Fourier-transform ion cyclotron resonance (FT-ICR) spectrometry. Iodotoluene radical cations were prepared in an ICR cell by a photoionization charge-transfer method. The time-resolved one-photon dissociation spectra were obtained at 532 nm and the identities of $C_7H_7^+$ products were determined by examining their bimolecular reactivities toward toluene-$d_8$. The two-photon dissociation spectra were also recorded in the wavelength range 615-670 nm. The laser power dependence, the temporal variation, and the identities of $C_7H_7^+$ were examined at 640 nm. The mechanism of unimolecular dissociation of iodotoluene radical cations is elucidated: the lowest barrier rearrangement channel leads exclusively to the formation of the benzyl cation, whereas the direct C-I cleavage channel yields the tolyl cations that rearrange to both benzyl and tropylium cations with dissimilar branching ratios among o-, m-, and p-isomers. With a two-photon energy of 3.87 eV at 640 nm, the direct C-I cleavage channel results in the product branching ratio, [tropylium cation]/[benzyl cation], in descending order, 0.16 for meta >0.09 for ortho >0.05 for para.

• Journal of Korean Neurosurgical Society
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• 제29권2호
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• pp.255-260
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• 2000

The authors report a posttraumatic syringomyelia in a 30-year-old man who has complained pain, weakness of upper arm and dissociation sensory loss since 2 months before. He was underwent by decompressive laminectomy from T12 to L1, reduction of encroached bony fragments, transpedicular screw fixation from T12 to L2 and posterolateral bony fusion due to burst fracture of L1 at other hospital 3 years ago. Preoperative spinal MRI was highly suggestive of wide-spread, multiseptated syringomyelia from C3 to thoracolumbar junction. We performed wide decompressive laminectomy from T10 to L2 and subarachnoid space reconstrucion composed of microdissection of meningeal fibrosis widely, iatrogenic meningocele formation with lefting the dura mater opened for treatment of spinal-spinal pressure dissociation. Clinical manifestations and radiological findings of the patient were improved after the operation. This technique was thought to be superior to shunting procedures in cases of wide-spread, multiseptated post-traumatic syringomyelia.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.182-182
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• 2011

We investigated the adsorption structures of serine on a Ge(100) surface by core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. The adsorption energies calculated using DFT methods suggested that four of six adsorption structures were plausible. These structures were the "O-H dissociated-N dative bonded structure", the "O-H dissociation bonded structure", the "Om-H dissociated-N dative bonded structure", and the "Om-H dissociation bonded structure" (where Om indicates the hydroxymethyl oxygen). These structures are equally likely, according to the adsorption energies alone. The core-level C 1s, N 1s, and O 1s CLPES spectra confirmed that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction, thereby favoring formation of the "O-H dissociated-N dative bonded" and "O-H dissociation bonded" structures at 0.30 ML and 0.60 ML, respectively. The experimental results were corroborated theoretically by calculating the reaction pathways leading to the two adsorption geometries. The reaction pathways indicated that the "O-H dissociated-N dative bonded structure" is the major product of serine adsorption on Ge(100) due to comparably stable adsorption energy.

• 한국진공학회지
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• 제7권s1호
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• pp.20-24
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• 1998

Photploymer films are widely used in printing and electronic industries, and their usage is expanding to encompass holography, data storage and data processing, optical waveguides and compact disks, etc. One of widely used photoplymerization initiator, 20chloro-hexaarylbiimidazole (o-Cl-HABI), is studied by laser flash photolysis in dichloromethane solution in the absence and presence of the visible light photosensitizing dye, 2, 5-bis[(2, 3, 6, 7 -tetrahydro- 1H, 5H -benzo [i, j,] quinolizin -1-yl) methylene]-cyclopenta-none, (JAW). In the presence of JAW, an increase in triarylimidazolyl radicals L.formation is observed in relative to the absence of JAW. The mechanism of this photosensitizing dissociation is concluded as the dissociation of the o-Cl-HABI radical anion formed by the electron transfer from excited singlet state of JAW to o-Cl-HABI. The observed formation of L.radicals exhibits a linear dependence on o-Cl-HABI concentration. The rate constant of electron transfer obtained from this dependence is equal to (1.0$\pm$0.2) x $10^9 M^{-1}s^{-1}$. No reaction between the excited triplet state of JAW and o-Cl-HABI is found.

• 한국지반공학회:학술대회논문집
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• 한국지반공학회 2010년도 춘계 학술발표회
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• pp.577-583
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• 2010

In this study, the effect of void formation resulting from gas hydrate dissociation or loss of some particles within soil structure on the strength of soil is examined. Beag-ma river sands with uniform gradation were used to simulate a gas hydrate bearing or washable soil structure. Empty capsules for medicine are used to mimic large voids, which are bigger than soil particle. Beag-ma river sand was miced with 8% cement ratio and 14% water content and compacted into a shear box. The number and direction embedded into a specimen. After 4 hours curing, a series of direct shear test is performed on the capsule embedded cemented sands. Shear strength of cemented sands with capsules depends on the volume and direction. The volume and direction formed by voids are most important factors in strength. A shear strength of a specimen with large voids decreases up to 39% of a specimen without void. The results of this study can be used to predict the strength degradation of gas hydrate bearing sediments after dissociation and loss of fine particles within soil structure.

• Bulletin of the Korean Chemical Society
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• 제32권2호
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• pp.659-663
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• 2011

The photodissociation dynamics of bromobenzene near 234 nm has been investigated using a two-dimensional photofragment ion-imaging technique coupled with a state-selective [2+1] resonance-enhanced multiphoton ionization (REMPI) scheme. The nascent Br atoms are produced by the primary C-Br bond dissociation, which leads to the formation of $C_6H_5$ ($\tilde{X}$) and Br($^2P_j$, j = 1/2, 3/2). The observed translational energy distributions have been fitted by a single Boltzmann function and two Gaussian functions. Trimodal translational energy distributions of Br($^2P_j$) have been assigned to the direct/indirect dissociation mechanisms originating from the initially excited $^3({\pi},{\pi}^*)$ state. The assignments have been confirmed by the recoil anisotropy and distribution width corresponding to the individual components.

• Bulletin of the Korean Chemical Society
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• 제35권4호
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• pp.1043-1049
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• 2014

Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton $C_4N_6H_8$ (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 $kJ{\cdot}mol^{-1}$; C, 724.02 $kJ{\cdot}mol^{-1}$), high detonation properties (${\rho}$, D and P values of 2.04 $g{\cdot}cm^{-3}$ and 2.21 $g{\cdot}cm^{-3}$, 9.98 $km{\cdot}s^{-1}$ and 10.99 $km{\cdot}s^{-1}$, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1995년도 제8회 학술발표회 논문개요집
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• pp.113-113
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• 1995

The adsorpption and decompposition of NO on a stepped ppt(111) surface have been studied using thermal desorpption sppectroscoppy and Auger electron sppectroscoppy. NO adsorbs molecularly in two different states of the terrace and the stepp, which are distinguishable in thermal desorpption sppectra. NO dissociates via a bent sppecies at the stepp sites on the basis of vibrational sppectrum data repported ppreviously. The dissociation of NO is activation pprocess : the activation energy is estimated to be about 2 kcal/mol. Increase in the NO dissociation with adsorpption tempperature is expplained by a pprocess controlled by different of the dissociated atomic nitrogen from the stepp to the terrace of the surface. In addition to No and N2, the desorpption ppeak of N2O is observed. We conclude that the formation of N2O is attributed to surface reaction of No and N adsorbed on the surface.