• Bulletin of the Korean Chemical Society
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• v.30 no.2
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• pp.445-448
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• 2009

This study examined the effect of the uptake of one and two electrons on the atomic structure of three isomers of $C_{20}$ clusters, namely the ring, bowl (corannulene like), and cage (the smallest fullerene). Geometry optimizations were performed using the hybrid density functional (B3LYP) methods for neutral, singly and doubly charged $C_{20},\;{C_{20}}^-,and\;{C_{20}}^{2-}$. These results show that the symmetry of the lowest energies for ring and bowl isomers were not changed, whereas the increasing order of energy for the cage (the smallest fullerene) isomers was changed from $D_{2h}\;<\;C_{2h}\;{\leq}\;C_2\;of\;C_{20}\;through\;Ci\;<\;C_{2h}\;<\;C_2\;<\;D_{2h}\;of\;{C_{20}}^-\;to\;Ci\;<\;C_2\;<\;D_{2h}\;<\;C_{2h}\;of\;{C_{20}}^{2-}$. The reduced symmetry isomers of the cage have comparative energy and the ground state symmetry of the neutral and single and double charged $C_{20}$ decreased with increasing number of electrons taken up in the point of energetics. Interestingly, the difference in energy between the ground state and the next higher energy state of ${C_{20}}^{2-}$ was 3.5kcal/mol, which is the largest energy gap of the neutral, single anion and double anion of the cage isomers examined.

• Bulletin of the Korean Chemical Society
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• v.20 no.12
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• pp.1399-1408
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• 1999

Geometrical structures for the dimerization of (NO)₂ from (NO + NO) have been calculated using ab initio Har-tree-Fock (SCF), second-order Møller-Plesset perturbation (MP2), and coupled cluster with the single, double, and triple substitution [CCSD(T)] methods with a triple zeta plus polarization (TZP) basis set including diffuse Rydberg basis functions. The structure of (NO)₂ can be described by two interactions (N…N, N…O). One is the ONNO structure with an (N…N) interaction. In this structure, acyclic cis-ONNO with $C_{2v}$-symmetry, acyclic trans-ONNO with $C_{2h}$, and cyclic ONNO with trapezoidal structure ($C_{2v}$) are optimized at the MP2 level. The other structure is the ONON structure with an (N…O) interaction. In the structure, acyclic cis-ONON with Cs$^{-symmetry}$ and cyclic ONON of the rectangular ($C_{2h}$), square $(D_{2h})$, rhombic $(D_{2h})$, and parallelogramic $(D_{2h})$ geometries are also optimized. It is found that acyclic cis-ONNO (¹A₁) is the most stable structure and cyclic ONNO (³A₁) is the least stable. Acyclic trans-ONNO (³A₁) with an (N…N) interaction, acyclic trans-ONON and bicyclic ONON $(C_{2v})$ with (N…O) interaction, and acyclic cis- and trans-NOON with an (O…O) interaction can not be optimized at the MP2 level. Particularly, acyclic trans-ONNO with $C_{2h}$-symmetry can not be optimized at the CCSD(T) level. Meanwhile, acyclic NNOO (¹A₁, $C_s)$ and trianglic NNOO (¹A₁,$C_{2v})$ formed by the (O…N) interaction between O₂ and N₂ are optimized at the MP2 level. The binding energies and the relative energy gaps among the isomers are found to be relatively small./sec. Spiral CT scans during the arterial phase were obtained 35 seconds after the injection of contrast medium. CT findings of 78 lesions less than 4cm in diameter were correlated with angiographic findings. Results : The attenuation of lesions was high(n = 69), iso(n = 5), and low(n = 4) compared with liver parenchyma during the arterial phase of spiral CT. In lesions with high-, iso-, and low-attenuation during the arterial phase of spiral CT, hypervascularity on angiograms was found in 63 of 69(91.3%), three of five(60%), and three of four lesions(75%), respectively. Six lesions with high-attenuation on the arterial phase of spiral CT were not seen on angiography. Two iso-attenuated and one low-attenuated lesion were hypovascular on angiograms. Conclusion : The results of this study suggest that with some exceptions there was good correlation between the arterial phase of spiral CT and angiography.

• Journal of Korea Soil Environment Society
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• v.5 no.2
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• pp.55-66
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• 2000

A U.S EPA Synthetic soil matrix was used for reference neat soil and pyrene contaminated soil. For the contaminated soil, 4.79 wt.% pyrene was dissolved completely into the djchlorornethane, and the soil was evenly soaked with the pyrene solution. The contaminated soil samples(50$\pm$0.5mg) were heated in a modified electrical screen heater reactor which consisted of a thin stainless foil (3.5cm$\times$13cm$\times$0.00254cm, 302 stainless steel shim), two electrodes, and a 20cm dia. $\times$30cm tall cylindrical Pyrex chamber sealed at both ends by aluminum flanges. The heating rate and time conditions were selected as $455^{\circ}C$ @ $1137^{\circ}C$ /s, $760^{\circ}C$ @ $950^{\circ}C$ /s and $977^{\circ}C$ @ $977^{\circ}C$/s. Tar samples after heating the soils were collected on the aluminum foil funnel and a glass filter paper (25mm dia. filter paper) The tar sample and remnant soil on the reactor were extracted with dichloromethane covering the filters, foils and soil by sonicating each in the waterbath for 10 minutes. The extractions were run on a HPLC. At the low peak temperature(about $455^{\circ}C$ @ $1137^{\circ}C$/s) the color of tar was "white", at the middle peak temperature (about 76$0^{\circ}C$ @ 95$0^{\circ}C$/s) the color of tar was "pink brown", at the high peak temperature (about 977$^{\circ}C$ @ 977$^{\circ}C$/s) the color of tar was "dark brown". Cyclopeta(cd)pyrene (CPEP) , which is an interesting species due to mutagenic effect on human cells, was detected in tar samples only above the middle peak temperature. This species was not detected at the low peak temperature. Six isomers of bipyrene were detected. Phenanthrene(C$_{14}$ $H_{10}$) and cyclopenta(def)phenanthrene(C$_{15}$ $H_{10}$) were also detected, but their content was very small relative to the other listed compounds.to the other listed compounds.