• Title/Summary/Keyword: molecular charge

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The Molecular Complexes (ⅩI). The Complexes of Toluidines and N-Methyltoluidines with Iodine in Carbon Tetrachloride

  • Choi, Sang-Up;Rhee, Myung-Sook
    • Bulletin of the Korean Chemical Society
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    • 제1권3호
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    • pp.75-78
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    • 1980
  • The interactions of iodine with toluidines (o-, m-, and p-) and N-methyltoluidines (o-, m-, and p-) in $CCl_4$ solution have been investigated through spectrophotometric measurements. The results indicate that toluidines and N-methyltoluidines form the one-to-one charge-transfer complexes with $I_2$ in solution. By comparing the values of the formation constants of the complexes, it is concluded that the relative stabilities of the $I_2$-amine complexes decrease in the following orders: p-toluidine >m-toluidine >aniline >o-toluidine, N-methyl-p-toluidine >N-methyl-m-toluidine >N-methylaniline >N-methyl-o-toluidine, N-methyltoluidines >toluidines. These results can be explained by the electron-releasing character and the steric effect of methyl group in the amine molecules.

The Adsorption of Methanethiol and Benzenethiol on Silver Surfaces

  • 이경훈;박상현;김호징
    • Bulletin of the Korean Chemical Society
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    • 제16권2호
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    • pp.89-95
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    • 1995
  • The adsorption of methanethiol and benzenethiol on Ag(111) and Ag(100) surfaces is studied respectively, employing ASED (Atom Superposition and Electron Delocalization) method. Metal surfaces are modelled by 3-layer clusters. The corresponding thiolate anions are taken as adsorbates. The highly coordinated binding sites are most favored for both surfaces. The tilted angles of C-S axis from the surface normal are nearly zero. There's Charge transfer from adsorbate to substrate and the stretching frequency of C-S bond upon adsorption is blue-shifted from its gas phase counterpart, and its amount is the smallest at most highly coordinated site. FMO (Fragment Molecular Orbital) analysis of the system give the explanation for these results.

Theoretical Studies on the Photo-Skinsensitizing Psoralens (II)

  • Kim, Ja-Hong;Shim, Sang-Chul
    • Bulletin of the Korean Chemical Society
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    • 제2권3호
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    • pp.112-114
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    • 1981
  • The photocycloaddition reaction of 8-methoxypsoralen with purine and/or pyrimidine bases is studied as a model for the charge transfer interactions of psoralens with DNA bases by the FMO method. The results indicate that, in the case of the molecular complex formation between psoralens and purine and/or pyrimidine bases, the most probable photocycloaddition should occur in the following order: Thy (5,6)<>(3,4) 8-MOP, Cyt(5,6)<>(3,4)8-MOP, Ade (7,8)<>(3,4)8-MOP, Gua(7,8)<>(3,4)8-MOP. The theoretical results for the photocycloaddition reaction are also correlated with the experimental results. The photoadducts between 8-methoxypsoralen and adenine are likely to be C4-cycloadducts through the cycloaddition of 3,4-pyrone double bond of 8-methoxypsoralen to 7,8-double bond of adenine.

An Extended $H\ddot{u}ckel$ Study of Two Dimensional Layered Compound: FeOCl

  • Kim, Sang Ho;Kim Hojing
    • Bulletin of the Korean Chemical Society
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    • 제14권1호
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    • pp.132-137
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    • 1993
  • The electronic structure of two dimensional layered compound, FeOCl, is studied with the band model and the cluster model approximation employing Extended-Huckel (EH) method. We examine the effects of intercalation (e.g., localization of transferred electron, conductivity increase). FeOCl has the electronic structure typical for layered compounds as expected. For FeOCl-$Li_{1/2}$ system, the charge transfer from Li to the FeOCl lattice occurs, and electrons are built up almost exclusively on Fe atoms. The partially filled band of FeOCl-$Li_{1/2}$ complex is responsible for the increase in conductivity.

The Charge Transfer Complexes of Monoalkylbenzene with Iodine in Carbon Tetrachloride (I)

  • Oh-Cheun Kwun
    • Bulletin of the Korean Chemical Society
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    • 제1권2호
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    • pp.62-68
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    • 1980
  • Ultraviolet spectrophotometric investigations have been carried out the systems of monoalkylbenzene with iodine in carbon tetrachloride. The results reveal the formation of one to one molecular complexes. The equilibrium constants for these complexes of representative monosubstituted benzene reveal the following order of increasing stability: benzene < methyl- < ethyl- < n-propyl-benzene. The value of ${\Delta}H$, ${\Delta}G$, and ${\Delta}S$ for interaction of a number of monoalkyl substituted benzene with iodine has been determinated. In general, as ΛH becomes increasingly negative, corresponding decreases in ${\Delta}G$ and ${\Delta}S$ values are observed, and these variation are linear. The thermodynamic constants become increasingly negative with increasing monoalkyl substitution of the aromatic donor nucleus. The complex bond is therefore weak, and its formation is accompanied by relatively small entropy changes.

Steric Effect on the Molecular Hyperpolarizabilities of β-Nitrostyrene Derivatives

  • 조봉래;제종태;김현수;전승준;송옥근;Wang, C. H.
    • Bulletin of the Korean Chemical Society
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    • 제17권8호
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    • pp.693-695
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    • 1996
  • The steric effect on the first order hyperpolarizability of the β-nitrostyrene derivatives has been investigated by comparing the β values and the dihedral angles between the aryl and nitroalkenyl groups. In general the β value increased with the electron-donating ability of the substituent. The larger β value for 3,4-dimethoxy-β-nitrostyrene than that for p-methoxy-β-nitrostyrene has been attributed to the lower charge transfer energy for the former. The most striking substituent effect was observed in the β-methyl-β-nitrostyrene derivatives. Thus the β values for 3,4-dimethoxy- and p-methoxy derivatives of the latter decreased to near zero, probably because of the large distortion from planarity caused by the steric repulsion between the β-methyl and the aryl groups. The larger β value for p-dimethylamino-β-methyl-β-nitrostyrene has been interpreted with an increased electron-donating ability of the substituent and increased co-planarity.

Biodistribition of [$^{125}I$]-labeled biotinylated dendrimer derivatives for antibody pretargeting

  • Kim, Hyung-Sik;Han, Eui-Sik;Wong, Karen J.;Paik, Chang H.
    • 대한약학회:학술대회논문집
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    • 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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    • pp.99.3-100
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    • 2003
  • It is desirable to improve the tumor targeting and blood clearance pharmacokinetics of radiolabeled monoclonal antibodies. To achieve this goal, several avidin-biotin (Bt) binding systems have been developed to decouple large molecular weight antibodies from small radiolabels, thereby achieving high tumor-to-background radioactivity ratios. We inserted a readily catabolizable linker, triglycine (TG), between 3-[/sup125/I]iodobenzoate and dendrimer (G3). We also neutralized the positive charges of G3 by acylation with tetrafluorophenyl glycolate, thereby blocking proximal tubular reabsorption of G3 mediated by charge attraction. (omitted)

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Effect of Polyethlene Glycols on the Electroosmosis Through Skin

  • Lee, Seung-Yeon;Kim, Su-Youn;Youe, Jee-Sun;Min, Hye-Ran;Han, Jeong-Jin;Oh, Seaung-Youl
    • 대한약학회:학술대회논문집
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    • 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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    • pp.233.3-234
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    • 2003
  • Electroosmotic flux during iontophoresis originates due to the net negative charge of the current passing channel (pores) in skin at physiological pH (pH 7.4). Thus, the channel is permselective to cations, and this causes the convective solvent flow, from anode to cathode direction. This solvent flow facilitates the flux of cations (from anode), inhibits that of anions (from cathode), and enables the enhanced transport of neutral, polar solutes. In this work, we have investigated the effect of a series of polyethylene glycols (PEGs) with different molecular weights on the electroosmtic flow to get more detail understanding of this phenomena. (omitted)

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Photocatalytic Degradation and Adsorptive Removal of Tetracycline on Amine-Functionalized Graphene Oxide/ZnO Nanocomposites

  • Thanh Truong Dang;Hoai-Thanh Vuong;Sung Gu Kang;Jin Suk Chung
    • Korean Chemical Engineering Research
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    • 제61권4호
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    • pp.635-644
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    • 2023
  • Due to the rapid development of the livestock industry, particularly due to residual pharmaceutical antibiotics, environmental populations have been negatively affected. Herein, we report a ZnO/melamine-functionalized carboxylic-rich graphene oxide (ZFG) photocatalyst for visible light-driven photocatalytic degradation of tetracycline hydrochloride in aqueous solutions. The properties of the photocatalysts were evaluated by XRD, FTIR, XPS, Fe-SEM, HR-TEM, TGA, Raman spectroscopy, UV-Vis spectroscopy, zeta potential, and electrochemical measurements. The photocatalytic activity was measured using high-performance liquid chromatography. The photocatalytic properties of the ZFG photocatalyst evaluated against the tetracycline hydrochloride (TCH) antibiotic under visible light irradiation showed superior photodegradation of 96.27% within 60 min at an initial pH of 11. The enhancement of photocatalytic degradation was due to the introduction of functionalized graphene, which increases the light-harvesting capability and molecular adsorption capability in addition to minimizing the recombination rate of photogenerated charge carriers due to its role as an electron acceptor and mediator.

Sequence variation of necdin gene in Bovidae

  • Peters, Sunday O.;Donato, Marcos De;Hussain, Tanveer;Rodulfo, Hectorina;Babar, Masroor E.;Imumorin, Ikhide G.
    • Journal of Animal Science and Technology
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    • 제60권12호
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    • pp.32.1-32.10
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    • 2018
  • Background: Necdin (NDN), a member of the melanoma antigen family showing imprinted pattern of expression, has been implicated as causing Prader-Willi symptoms, and known to participate in cellular growth, cellular migration and differentiation. The region where NDN is located has been associated to QTLs affecting reproduction and early growth in cattle, but location and functional analysis of the molecular mechanisms have not been established. Methods: Here we report the sequence variation of the entire coding sequence from 72 samples of cattle, yak, buffalo, goat and sheep, and discuss its variation in Bovidae. Median-joining network analysis was used to analyze the variation found in the species. Synonymous and non-synonymous substitution rates were determined for the analysis of all the polymorphic sites. Phylogenetic analysis were carried out among the species of Bovidae to reconstruct their relationships. Results: From the phylogenetic analysis with the consensus sequences of the studied Bovidae species, we found that only 11 of the 26 nucleotide changes that differentiate them produced amino acid changes. All the SNPs found in the cattle breeds were novel and showed similar percentages of nucleotides with non-synonymous substitutions at the N-terminal, MHD and C-terminal (12.3, 12.8 and 12.5%, respectively), and were much higher than the percentage of synonymous substitutions (2.5, 2.6 and 4.9%, respectively). Three mutations in cattle and one in sheep, detected in heterozygous individuals were predicted to be deleterious. Additionally, the analysis of the biochemical characteristics in the most common form of the proteins in each species show very little difference in molecular weight, pI, net charge, instability index, aliphatic index and GRAVY (Table 4) in the Bovidae species, except for sheep, which had a higher molecular weight, instability index and GRAVY. Conclusions: There is sufficient variation in this gene within and among the studied species, and because NDN carry key functions in the organism, it can have effects in economically important traits in the production of these species. NDN sequence is phylogenetically informative in this group, thus we propose this gene as a phylogenetic marker to study the evolution and conservation in Bovidae.