• Journal of the Korean Chemical Society
• /
• v.31 no.2
• /
• pp.153-161
• /
• 1987

The carcinogenicity of benzenoid hydrocarbons apparently depends strongly on the topological nature of the molecule. The existance of certain regions in the structure which are known propensity of benzenoid hydrocarbons to be carcinogenic. We try to identify the correlation between the number of potentially carcinogenic bay region in each of them and the quantity of Molecular Connectivity Index for 81 benzenoid hydrocarbons. Results indicate an excellent linear correlation between the number of bay region and the quantity of molecular connectivity index except the molecular containing single bond in their structure.

• Journal of applied mathematics & informatics
• /
• v.31 no.5_6
• /
• pp.595-608
• /
• 2013

Let G = (V, E) be a simple connected graph. The sets of vertices and edges of G are denoted by V = V (G) and E = E(G), respectively. In such a simple molecular graph, vertices represent atoms and edges represent bonds. The distance between the vertices $u$ and $v$ in V (G) of graph G is the number of edges in a shortest path connecting them, we denote by $d(u,v)$. In graph theory, we have many invariant polynomials for a graph G. In this paper, we focus on the Schultz polynomial, Modified Schultz polynomial, Hosoya polynomial and their topological indices of a molecular graph circumcoronene series of benzenoid $H_k$ and specially third member from this family. $H_3$ is a basic member from the circumcoronene series of benzenoid and its conclusions are base calculations for the Schultz polynomial and Hosoya polynomial of the circumcoronene series of benzenoid $H_k$ ($k{\geq}3$).

• Journal of applied mathematics & informatics
• /
• v.42 no.1
• /
• pp.159-167
• /
• 2024

The Topological indices are known as Mathematical characterization of molecules. In this paper, we have studied line graph of subdivision and semi-total point graph of triangular benzenoid, polynomino chains of 8-cycles and graphene sheet through forgotten and first Zagreb indices.

• Archives of Pharmacal Research
• /
• v.27 no.9
• /
• pp.912-914
• /
• 2004

Seven compounds were isolated from the stem of Acanthopanax senticosus by repeated col-umn chromatography. Their structures were elucidated as isovanillin (1), (-)-sesamin (2), iso-fraxidin (3), (＋)-syringaresinol (4), 5-hydroxymethylfurfural (5), eleutheroside B (6), and eleuth-eroside E (7) by spectral analysis. Among them, isovanillin (1) was isolated for the first time from the family Araliaceae.

• Bulletin of the Korean Chemical Society
• /
• v.11 no.2
• /
• pp.105-108
• /
• 1990

A spectroelectrochemical study on the redox chemistry of polyaniline (PANI) was carried out by using indium-tin oxide (ITO) transparent electrode in aqueous acidic solutions. Three different PANI-derived species were observed depending on the potential. The most highly oxidized species having alternating benzenoid-quinoid structures degraded through hydrolysis reaction. The degradation products were confirmed to be p-benzoquinone (BQ) and p-diaminobenzene (PDAB) by spectrophotometry anld potentiostatic experiments. Finally, a degradation mechanism is deduced from the observed behaviour.

• Bulletin of the Korean Chemical Society
• /
• v.13 no.2
• /
• pp.155-157
• /
• 1992

Extensive search over the energy surface of bicyclo[4.2.2]decapentaene with MMP2 molecular mechanics method and AM1 semiempirical MO method revealed only one, deep energy minimum structure, which corresponds to 1. The alternative structure 2 could not be identified as a stationary point. Although the deviation of benzenoid ring from planarity is large in the energy minimum structure (${\phi} = 26^{\circ}$(MMP2), $37^{circ}$ (AM1)), the bond lengths show no severe alternation.

• The Transactions of the Korean Institute of Electrical Engineers
• /
• v.44 no.7
• /
• pp.889-894
• /
• 1995

The structural changes of the merocyanine monolayer LB (Langmuir Blodgett) films were investigated. These changes were compared with the typical changes of the molecular structures of merocyanine solutions. The structural changes of quinoid/benzenoid were attained by exposure to atmosphere gases (HCl gas, N $H_{3}$ gas). The photoisomerization was not observed for the monolayer LB film due to their state of $M_{trans}$. But we could obtain the cis/trans photoisomerization characteristics reversibly, after the films were changed to M $H^{+}$$_{trans}$ structure by exposure to HCl gas. We also found that the cis/trans photoisomerization of the LB monolayer films show the memory characteristics.s.

• Analytical Science and Technology
• /
• v.8 no.4
• /
• pp.631-636
• /
• 1995

Electrochemical properties of self-dopable poly(aniline N-butylsulfonate)s in various acidic medium were investigated by spectroelectrochemical techniques. Cyclic voltammetric study showed more than two reversible process of one electron transfer, the potential and peak intensity of which were dependent on the acid concentration and dopant ion. Spectroscopic study at different oxidation level indicated that the electrochromic switching of the poly(aniline N-alkylsulfonate)s film involves structural changes from benzenoid ring to quinoid ring. Spectrocyclic voltammetry together with impedance spectra of the PANBUS film in 0.1 M $LiClO_4$ solution of acetonitrile containing 0.46 M of perchloric acid showed two types of highly conductive states at the intermediate oxidation levels, which can be related to the metallic polaron states doped by two different process.

• Bulletin of the Korean Chemical Society
• /
• v.1 no.3
• /
• pp.98-101
• /
• 1980

For the first time we have synthesized thiabenzene radical by the reaction of thiopyrylium cation with alkali metals. As might be expected for a free radical, ESR-spectrum of 2,4,6-triphenylthiabenzene radical shows the single signal with g-value of 2.0045. The proton signal of 2,4,6-triphenylthiabenzene radical in nmr spectrum shifts to the higher field than that of 2,4,6-triphenylthiopyrylium cation by ca. 0.5 ppm. From the UV-spectrum of thiabenzene radical the presence of 6${\pi}$ non-benzenoid aromatic system was observed as in the case of thiopyrylium cation. The reactivity of alkali metals with thiopyrylium cation increases in the order of decreasing ionization energy, Li

• Korean Journal of Agricultural Science
• /
• v.29 no.2
• /
• pp.91-97
• /
• 2002

Two phytotoxic compounds, 3-methoxybenzoic acid (MBA) and 3-hydroxy benzoic acid methyl ester (HBAME), were purified and structurally characterized by instrumental analyses from a culture of a phytopathogenic fungus, Bipolaris sorokiniana. During the isolation procedure, the toxic components were monitored by the assay using rice (Echinochloa crusgalli) and Italian ryegrass (Lolium multiflorum). These compounds had a molecular formula of $C_8H_8O_3$ and inhibited the root growth of the plant seedlings over 90% at a level of 1000 ppm. This is the first report of herbicidal activity of MBA and HBAME purified from B. sorokiniana.