• Bulletin of the Korean Chemical Society
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• 제5권2호
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• pp.65-68
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• 1984

Reactions of $MoOCl_5^{2-}$ with $[PW_{11}O_{39}]^{7-}\;and\;[SiW_{11}O_{39}]^{8-}$ have been studied spectrophotometrically and several transient complexes have been discovered. Transient species initially formed are probably $[Mo_2O_4(PW_{11}O_{39})_2]^{12-}\;and\;[Mo_2O_4(SiW_{11}O_{39})_2]^{14-}$. Spectra change gradually, indicating formation of transient isomers of $[PMoW_{11}O_{40}]^{4-}\;and\;[SiMoW_{11}O_{40}]^{5-}$, which again transform into the stable isomers. The transient isomers absorb light much more strongly than the stable isomers in the visible range.

• Bulletin of the Korean Chemical Society
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• 제22권4호
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• pp.409-412
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• 2001

Poly(p-tert-butyltrimethoxymonopropyloxycalix[4]arene-methylsiloxane) (TBCX-MS) has been prepared and used as a stationary phase in isothermal capillary gas chromatographic separation of some positional isomers. Retention factors (k) and separatio n factors $(\alpha)$ for the isomers were measured and compared with those on poly(p-tert-butyl-dimethoxydipropyloxycalix[4]arene-tetramethyldisiloxane) (TBCX-TMDS), poly(dimethoxydipropyloxycalix[4]arenetetramethyl-disiloxane) (CX-TMDS). Most of the isomers investigated are well resolved on TBCX-MS. Retention of all the compounds decreases on the three phases in the order, TBCX-TMDS ${\geq}$ TBCX-MS > CX-TMDS. Similar retention values on TBCX-TMDS and TBCX-MS seem to indicate that retention property of the two phases is not significantly affected by the spatial position of the calixarene moiety.

• Bulletin of the Korean Chemical Society
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• 제20권8호
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• pp.897-904
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• 1999

We have presented the thermodynamic, structural and dynamic properties of liquid pentane isomers - normal pentane, isopentane, and neopentane - using an expanded collapsed atomic model. The thermodynamic properties show that the intermolecular interactions become weaker as the molecular shape becomes more nearly spherical and the surface area decreases with branching. The structural properties are well predicted from the site-site radial, the average end-to-end distance, and the root-mean-squared radius of gyration distribution func-tions. The dynamic properties are obtained from the time correlation functions - the mean square displacement (MSD), the velocity auto-correlation (VAC), the cosine (CAC), the stress (SAC), the pressure (PAC), and the heat flux auto-correlation (HFAC) functions - of liquid pentane isomers. Two self-diffusion coefficients of liquid pentane isomers calculated from the MSD's via the Einstein equation and the VAC's via the Green-Kubo relation show the same trend but do not coincide with the branching effect on self-diffusion. The rotational re-laxation time of liquid pentane isomers obtained from the CAC's decreases monotonously as branching increases. Two kinds of viscosities of liquid pentane isomers calculated from the SAC and PAC functions via the Green-Kubo relation have the same trend compared with the experimental results. The thermal conductivity calculated from the HFAC increases as branching increases.

• Journal of Microbiology and Biotechnology
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• 제31권12호
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• pp.1692-1700
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• 2021

Glycosylation of resveratrol was carried out by using the amylosucrase of Deinococcus geothermalis, and the glycosylated products were tested for their solubility, chemical stability, and biological activities. We synthesized and identified these two major glycosylated products as resveratrol-4'-O-α-glucoside and resveratrol-3-O-α-glucoside by nuclear magnetic resonance analysis with a ratio of 5:1. The water solubilities of the two resveratrol-α-glucoside isomers (α-piceid isomers) were approximately 3.6 and 13.5 times higher than that of β-piceid and resveratrol, respectively, and they were also highly stable in buffered solutions. The antioxidant activity of the α-piceid isomers, examined by radical scavenging capability, showed it to be initially lower than that of resveratrol, but as time passed, the α-piceid isomers' activity reached a level similar to that of resveratrol. The α-piceid isomers also showed better inhibitory activity against tyrosinase and melanin synthesis in B16F10 melanoma cells than β-piceid. The cellular uptake of the α-piceid isomers, which was assessed by ultra-performance liquid chromatography (UPLC) analysis of the cell-free extracts of B16F10 melanoma cells, demonstrated that the glycosylated form of resveratrol was gradually converted to resveratrol inside the cells. These results indicate that the enzymatic glycosylation of resveratrol could be a useful method for enhancing the bioavailability of resveratrol.

• 한국식품과학회지
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• 제28권3호
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• pp.440-445
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• 1996

Methyl linoleate를 기질로하여 온도 및 과산화물가에 따른 monohydroperoxide 이성체의 조성변화를 $60^{\circ}C$와 $90^{\circ}C$ 그리고 $120^{\circ}C$와 $150^{\circ}C$에서 조사하여 보았다. Silica gel column으로 분획한 monohydroperoxide 분획물을 NaBH로 환원시켜 HPLC를 이용하여 분석 및 분획하였다. 각각의 이성체 분획은 trimethylsolyl ester 형태로 유도체화시킨 후 GC-MS로 확인하였다. 확인된 이성체중 기하이성체의 조성변화는 $60^{\circ}C$와 $90^{\circ}C$의 경우 9/13-OOH-trans, trans-diene이 9/13-OOH-cis, trans-diene보다 높게 나타났으나 $150^{\circ}C$의 초기단계에서는 9/13-OOH-cis, trans-diene이 9/13-OOH-trans, trans-diene 보다 다소 높게 나타났다. 한편 위치이성체의 경우에는 온도 및 과산화물가의 변화에 따라 거의 비슷한 비율을 나타내었다.

• Bulletin of the Korean Chemical Society
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• 제30권2호
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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.

• Mass Spectrometry Letters
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• 제13권3호
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

• Bulletin of the Korean Chemical Society
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• 제33권5호
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• pp.1722-1728
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• 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.

• Bulletin of the Korean Chemical Society
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• 제23권1호
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• pp.65-70
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• 2002

We have evaluated the specific hydroxyl group-solvent and carbonyl group-solvent interactions by using an Alltima C18 stationary phase and by measuring the retention data of carefully selected solutes in 60/40, 70/30, and 80/20(v/v%) acetonitrile/water eluents at 25, 30, 35, 40, 45, and 50 oC. The selected solutes are phenol, acetophenone, alkylbenznes(benzene to hexylbenznene), 4 positional isomers of phenylbutanol, 5-phenyl-1-pentanol, 3 positional isomers of alkylarylketone derived from butylbenzene, and 1-phenyl-2-hexanone. The magnitudes of hydroxyl group-acetonitrile/water specific interaction enthalpies are larger than those of carbonyl group-acetonitrile/water specific interaction enthalpies in general while the magnitudes of carbonyl group-methanol/water specific interaction enthalpies are larger than those of hydroxyl group-methanol/water specific interactions. We observed clear discrepancies in functional group-solvent specific interaction among positional isomers. The variation trends of solute transfer enthalpies and entropies with mobile phase composition in the acetonitrile/water system are much different from those in the methanol/water system. The well-known pocket formation of acetonitrile in aqueous acetonitrile mixtures has proven to be useful to explain such phenomena.

• Preventive Nutrition and Food Science
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• 제7권2호
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• pp.179-183
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• 2002

Lycopene as a natural antioxidant may provide protection against a broad range of epithelial cancers and chronic diseases. Lycopene concentrate extracted from tomatoes can be used as functional food. Lycopene would undergo degradation via isomerization and oxidation under different processing conditions, which impact its bioactivity and reduce the fuuctionality for health benefits. Heat and light induce lycopene oxidation and isomerization of all-trans form to cis form. The effects of thermal treatment and light irradiation on the stability of lycopene were determined. Results have shown that lycopene stability depends on the extent of oxidation and isomerization. Cir-isomers are less stable than trans-isomers. The level of cis-isomers increased as treatment time increased but only for a short period during the beginning of the treatment. The major effect of thermal treatment and light irradiation was a significant decrease in the total lycopene content. A true assessment of health benefits of lycopene concentrate depends on the lycopene content and the composition of all trans-isomers and cia-isomers.