Search Results 1-20 of 450

  • Quantum Chemical Study on Typhoon- and Cyclone-Tridentene  [in Japanese]

    大前 貴之

    2- トリデンテンと3- トリデンテンを構成する3 本の直鎖π電子共役系を渦巻状に配置した系を、半経験的分子軌道法を用いて研究した。2- トリデンテンは中性の場合でも分子全体のπ電子共役系が閉殻を形成するイオンの場合でも、どちらも平面構造に最適化された。3- トリデンテンの中性系の最適化構造は得る事ができなかったが、ジアニオンは平面構造に収束し、ジカチオンは浅い椀状の構造に収束した。この結果から、 …

    山口県立大学学術情報 (13), 55-62, 2020-03-31

    IR 

  • Site‐Selective N‐Methylation of 5,15‐Diazaporphyrins: Reactive Cationic Porphyrinoids that Provide Isoporphyrin Analogues

    Chia Wen Xi , Nishijo Mayu , Kang Seongsoo , Oh Juwon , Nishimura Tsubasa , Omori Hiroto , Longevial Jean‐François , Miyake Yoshihiro , Kim Dongho , Shinokubo Hiroshi

    N‐Alkylation significantly changes the electronic and optical properties, as well as the reactivity of nitrogen‐containing π‐conjugated molecules. In this study, it is found that treating 5,15‐diazapo …

    Chemistry–A European Journal 26(12), 2754-2760, 2020-02-26

    IR 

  • Synthesis and Properties of Tetraaza[8]circulene and its Analogs  [in Japanese]

    Tanaka Takayuki

    <p>[n]Circulenes belong to a class of polycyclic aromatic hydrocarbon (PAH) having an n-membered ring at the center. Encouraged by recent advancements in heteronanographene chemistry, we have ex …

    Journal of Synthetic Organic Chemistry, Japan 78(7), 683-690, 2020

    J-STAGE 

  • Transformation of Pyridines and Cyclic Amines at an Electron-Rich Diruthenium Site  [in Japanese]

    Takao Toshiro

    … However, we found that electrostatic repulsion of the substrate with the electron-rich multinuclear site comprised of (C<sub>5</sub>Me<sub>5</sub>)Ru fragments and stabilization by the recovery of aromaticity could be a driving force for the elimination from the multinuclear site. …

    Journal of Synthetic Organic Chemistry, Japan 78(4), 327-337, 2020

    J-STAGE 

  • Charging, aggregation, and aggregate strength of humic substances in the presence of cationic surfactants: Effects of humic substances hydrophobicity and surfactant tail length

    小林 幹佳 , Azizul Hakim , Motoyoshi KOBAYASHI

    … We measured the electrophoretic mobility and aggregate strength of humic substances (HSs), Suwannee river fulvic acid (SRFA) and Leonardite humic acid (LHA), in the presence of cationic surfactants, cetylpyridinium chloride (CPC) and dodecylpyridinium chloride (DPC), to clarify the effects of carbon content, aromaticity of HSs, and the tail length of cationic surfactants on the charging and aggregation. …

    Colloids and Surfaces A: Physicochemical and Engineering Aspects (577), 175-184, 2019-09

    IR 

  • [3] ラジアレンとその拡張系のヒュッケル分子軌道エネルギーとトポロジカル共鳴エネルギー  [in Japanese]

    大前 貴之

    トリデンテンの分岐点の原子を3員環に置き換えて得られるラジアレンとその拡張系のHMO エネルギースペクトルを計算した。これらの系のHMOエネルギースペクトルは、分岐点のトポロジーの差異にもかかわらず、本質的にトリデンテンのHMOエネルギースペクトルと同一であった。このことは、Y字構造が環構造と同様に、環状の電子伝播経路を形成していることを示唆しているとも考えられる。また、これらの拡張系のTREの検 …

    山口県立大学学術情報 (12), 47-55, 2019-03-29

    IR 

  • Investigation on conversion pathways in degradative solvent extraction of rice straw by using liquid membrane-FTIR spectroscopy

    Ketren Watcharakorn , Zen Heishun , Ashida Ryuichi , Kii Toshiteru , Ohgaki Hideaki

    … During the first stage, 200–300 °C (0 min), oxygen was removed via dehydration, and aromaticity was observed. …

    Energies 12(3), 2019-02-07

    IR 

  • Studies of Magic Numbers of Y-Aromaticity Using a Semi-Empirical Molecular Orbital Method  [in Japanese]

    Ohmae Takayuki

    半経験的分子軌道法を用いて、n-トリデンテンにおけるY字芳香族性の発現を予言する魔法数の有効性を検討した。魔法数と同数のπ電子を含むn-トリデンテンのイオンにおいて、反応論的な安定化と関連するHOMO-LUMOギャップの値が増加する傾向を示唆する計算結果が得られた。また、エネルギー論的観点と反応論的観点の両方から、6-トリデンテンの陰イオンにおいてY字芳香族性が発現する可能性が示唆された。

    Journal of Computer Aided Chemistry 20(0), 18-22, 2019

    J-STAGE 

  • 2-3 Coal Gasification Reaction Analysis utilizing the Extended CPD Model:Application for Additional Coal Types  [in Japanese]

    UMEMOTO Satoshi , KAJITANI Shiro , KAWASE Motoaki

    … However, the structure parameter of aromatic nucleus that the previous Ex-CPD used increased as decreasing aromaticity index,<i> …

    Proceedings of Conference on Coal Science 56(0), 52-53, 2019

    J-STAGE 

  • Expansion of the Concept of Aromaticity by the Introduction of Heavy Atoms and Application to Coordination Chemistry  [in Japanese]

    Saito Masaichi

    … <p>Aromaticity to explain unique properties of benzene derivatives has long played an important role in chemistry. … To expand the aromatic world, replacement of skeletal carbon atoms in the aromatic compounds by silicon and germanium atoms was performed and aromaticity of the resulting silicon- and germanium-bearing compounds has been established. …

    Journal of Synthetic Organic Chemistry, Japan 77(10), 960-970, 2019

    J-STAGE 

  • Organometallic Iridium Arene Compounds: The Effects of <i>C</i>-Donor Ligands on Anticancer Activity

    Lord Rianne M. , McGowan Patrick C.

    … Researchers have begun to adapt the traditional "piano-stool" structures to include different bidentate ligands, ancillary ligands and extend the aromaticity and functionality of the arene substituent, all in the hope to optimize their activities and allow the determination of structure activity relationships. …

    Chemistry Letters 48(8), 916-924, 2019

    J-STAGE 

  • Oxidation Behavior of 1,3-Dihydrothieno[3,4-<i>a</i>]HPHAC

    Uno Hidemitsu , Ishiwata Misaki , Muramatsu Kota , Takase Masayoshi , Mori Shigeki , Okujima Tetsuo

    <p>1,3-Dihydrothieno[3,4-<i>a</i>]- and 1,3,8,10-tetrahydrodithieno[3,4-<i>a</i>;3′4′-<i>m</i>]-HPHACs were prepared by the successive S<sub>N</sub&g …

    Bulletin of the Chemical Society of Japan 92(5), 973-981, 2019

    J-STAGE 

  • Effects of Changes in Asphaltenes on Viscosity Reduction of Heavy Oil after Thermal Visbreaking

    CAI Yaorong , WU Ruiming , SHI Yan , WANG Xiaoqiang , YAO Zhiwei , RONG Qingshan

    … The aromaticity of asphaltene increased with higher cracking severity. …

    Journal of the Japan Petroleum Institute 62(2), 74-79, 2019

    J-STAGE 

  • SAR Simulation for Insecticidal Activity Against the Cowpea Aphids (Aphis craccivora) of Neonicotinoids

    鈴木 孝弘 , Alina BORA , Simona FUNAR TIMOFEI

    … Higher values of 3D-MoRSE and 2D autocorrelation descriptors andthe presence of significant hydrophobic molecular moieties and aromaticity influencethe pesticide activity. …

    東洋大学紀要. 自然科学篇 = Journal of Toyo University. 東洋大学自然科学研究室 編 (62), 83-94, 2018-03

    IR 

  • New Calculation Methods of the Orbital Resonance Energy using the Topological Reference System  [in Japanese]

    大前 貴之 , 保志 将人 , 今井 悠貴

    トポロジカル参照系の定義を、環状の相互作用伝播を与える摂動の関数として一般化した。一般化した定義を用い、トポロジカル参照系の量子化学的反応性指数として、軌道共鳴エネルギーを定義した。新たに定義したトポロジカル参照系は極限構造として現実の分子を包含するため、現実の分子と参照系の軌道エネルギーの対応付けに任意性を生じることなく、軌道共鳴エネルギーを定義することが可能になった。

    山口県立大学学術情報 (11), 29-36, 2018-02-28

    IR 

  • Structural stability and aromaticity of pristine and doped graphene nanoflakes

    Akira Akaishi , Makoto Ushirozako , Haruyuki Matsuyama , Jun Nakamura

    … We have quantitatively investigated the relationship between the aromaticity and structural stability of graphene nanoflakes (GNFs) using first-principles calculations. … The aromaticity of each six-membered ring of GNFs is evaluated with the nucleus-independent chemical shifts (NICS). … Our results indicate that NICS is a good measure not only for the aromaticity but also for the structural stability of pristine/doped nanographene systems. …

    Japanese Journal of Applied Physics 57(1), 0102BA, 2018-01

    IR 

  • Study of Magic Number in Y-Aromaticity  [in Japanese]

    Ohmae Takayuki

    グアニジンの強い塩基性を説明するために導入されたY字芳香族性における典型化合物として、トリメチレンメタンの3個のメチレンをn個の炭素原子から成る鎖状共役系に置き換えた系を提案した。この化合物のπ電子共役系のエネルギースペクトルを、ヒュッケル近似の範囲内で一般的に求めた。共役系が閉殻を成すことを系のエネルギー的な安定化の必要条件として、Y字芳香族性が出現するための魔法数を求めた。いくつかの典型化合物 …

    Journal of Computer Aided Chemistry 19(0), 19-25, 2018

    J-STAGE 

  • A Diindole-fused Corannulene Imide Derivative: Synthesis and Properties

    Saha Mithu , Bao Yue-Hua , Zhou Cen

    … The heterocycles also decreased the aromaticity of the rings of corannulene moiety adjacent to heterocycles.</p> …

    Chemistry Letters 47(11), 1383-1386, 2018

    J-STAGE 

  • No.2-22 Average molecular structural analysis of heavy oil fraction using solid-state NMR  [in Japanese]

    SATO Shinya , Morimoto Masato , Fumoto Eri , Tanaka Ryuzo

    … As the fraction was not insoluble to any solvents, the carbon aromaticity and the content of methyl group were measured by solid-state NMR. …

    Proceedings of Conference on Coal Science 55(0), 94-95, 2018

    J-STAGE 

  • Creation of Exotic π-Electron Systems by Introduction of Heavy Elements and Expansion of the Concept of Aromaticity

    Saito Masaichi

    … <p>We succeeded in the synthesis of dilithio-stannoles and a -plumbole, which possess aromatic character, as evidenced by structural analysis and quantum-chemical calculations, and accordingly the concept of aromaticity can now be expanded to tin- and lead-containing π-conjugated systems. …

    Bulletin of the Chemical Society of Japan 91(7), 1009-1019, 2018

    J-STAGE 

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