Determination of Molecular Structures by Gas Electron Diffraction and NMR Using Liquid-Crystal Solvents

使用液晶溶剂通过气体电子衍射和 NMR 测定分子结构

基本信息

  • 批准号:
    08454168
  • 负责人:
  • 金额:
    $ 2.82万
  • 依托单位:
  • 依托单位国家:
    日本
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
  • 财政年份:
    1996
  • 资助国家:
    日本
  • 起止时间:
    1996 至 1997
  • 项目状态:
    已结题

项目摘要

Molecular structures of some compounds were determined by gas-phase electron diffraction (GED) and NMR using liquid-crystal solvents (LCNMR). The positions of carbon atoms of the solute in liquid crystals were determined from the analysis of the ^<13>C satellites of prot on NMR or ^<13>C-NMR.No ^<13>C-enriched substance was used. 2-and3-Methyl thiophene, 2,5-methyl furan, 4-methyl pyridine and methyl acrylate were studied by LCNMR and GED.Molecular structures of 1,2,3-and 1,3,5-trichlorobenzenes were determined by LCNMR and compared with the gas-phase data reported elsewhere. Most of the bond leghths and angles determined in liquid-crystals are in agreement with those in the gas-phase but one or a few structural parameters are not. In the case of the ring compounds investigated in this work, the molecular deformation tends to decrease by substituting a methyl group for a hydrogen atom of the ring.Molecular structure of t-butyl formate was determined by GED and the (O=) C-O bond was found to increase due to the electron releasing inductive effect. Some interesting structural feature, which can be explained in terms of the difference in the resonance formulas, was found for the gas-phase structures of methyl nicotinate and its isomers, i.e., methyl picolinate and methyl isonicotinate. No experimental data are available for the gas-phase molecular structures of mesogens (compounds forming liquid crystals). The structures of typical mesogens, PAA and MBBA,were determined by GED in this study.
用气相电子衍射(GED)和液晶溶剂核磁共振(LCNMR)测定了部分化合物的分子结构。溶质在液晶中的碳原子位置是通过分析~(13)C或~(13)~lt;13&gt;C-NMR上的~(13)&gt;C~(-C)卫星确定的。用LCNMR和GED研究了2-和3-甲基噻吩基、2,5-甲基呋喃、4-甲基吡啶和丙烯酸甲酯;用LCNMR测定了1,2,3-和1,3,5-三氯苯的分子结构,并与文献报道的气相数据进行了比较。在液晶中测定的大部分键长和键角与在气相中测定的键长和键角一致,但有一个或几个结构参数与之不一致。在本工作所研究的环状化合物中,通过用甲基取代环中的氢原子,分子形变趋于减小。用GED测定了甲酸叔丁酯的分子结构,发现由于电子释放诱导效应,(O=)C-O键增加。对于烟酸甲酯及其异构体,即吡啶甲酸甲酯和异烟酸甲酯的气相结构,发现了一些有趣的结构特征,这可以用共振式的不同来解释。没有关于介元(形成液晶的化合物)的气相分子结构的实验数据。用GED方法测定了PAA和MBBA这两种典型介元的结构。

项目成果

期刊论文数量(15)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Hajime Kiyono: "Structure Determination of Methyl Nicotinate and Methyl Picolinate by Gas Electron Diffraction Combined with ab Initio Calculations" J.Phys.Chem.A. 102・8. 1405-1411 (1998)
Hajime Kiyono:“通过气体电子衍射结合从头计算来确定烟酸甲酯和吡啶甲酸甲酯的结构”J.Phys.Chem.A 102・8(1998)。
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    0
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Hiroshi Takeuchi: "^1H NMR study of 1,2,3-and 1,3,5-trichlorobenzenes simultaneously dissolved in liquid crystals:structures and bond interaction tensors" J.Mol.Struct.(印刷中). (1998)
Hiroshi Takeuchi:“^1H NMR 研究同时溶解在液晶中的 1,2,3-和 1,3,5-三氯苯:结构和键相互作用张量”J.Mol.Struct.(出版中)。
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    0
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Hiroshi, Takeuchi: "Structural Study of Methyl Acrylate in a Nematic Liquid Crystal by ^1H NMR ^<13>C Satellites" Structural Chemistry. 9・1. 33-38 (1998)
Hiroshi、Takeuchi:“通过 ^1H NMR ^<13>C 卫星对向列液晶中的丙烯酸甲酯进行结构研究”《结构化学》9・1(1998 年)。
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    0
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H.Takeuchi: "^1H NMR study of 1,2,3-and 1,3,5-trichlorobenzenes simultaneously dissolved in liquid crystals : structures and bond interaction tensors" J.Mol.Struct.(in press). (1998)
H.Takeuchi:“^1H NMR 研究同时溶解在液晶中的 1,2,3-和 1,3,5-三氯苯:结构和键相互作用张量”J.Mol.Struct.(出版中)。
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    0
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Nobuhiko, Kuze: "Molecular Structure of p-Azoxyanisole,a Mesogen,Determined by Gas-Phase Electron Diffraction Augmented by ab Initio Calculations" J.Phys.Chem.A. (印刷中). (1998)
Nobuhiko, Kuze:“通过从头计算增强的气相电子衍射测定对偶氮苯甲醚的分子结构”(出版中)。
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KONAKA Shigehiro其他文献

KONAKA Shigehiro的其他文献

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{{ truncateString('KONAKA Shigehiro', 18)}}的其他基金

Structural Determination of the Short-lived Species by Time-resolved Electron Diffraction.
通过时间分辨电子衍射测定短寿命物质的结构。
  • 批准号:
    62430003
  • 财政年份:
    1987
  • 资助金额:
    $ 2.82万
  • 项目类别:
    Grant-in-Aid for General Scientific Research (A)

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Core Facility Gas Electron Diffraction and Small Molecule Structures Centre, Bielefeld (GED@BI)
核心设施气体电子衍射和小分子结构中心,比勒费尔德 (GED@BI)
  • 批准号:
    324757882
  • 财政年份:
    2017
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    $ 2.82万
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    Core Facilities
Femtosecond gas electron diffraction by THz-wave-assisted electron diffraction
太赫兹波辅助电子衍射的飞秒气体电子衍射
  • 批准号:
    17H03004
  • 财政年份:
    2017
  • 资助金额:
    $ 2.82万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
Gas Electron Diffraction and Small Molecule Structures Centre, Bielefeld (GED@BI)
气体电子衍射和小分子结构中心,比勒费尔德 (GED@BI)
  • 批准号:
    233477935
  • 财政年份:
    2013
  • 资助金额:
    $ 2.82万
  • 项目类别:
    Core Facilities
Determination of geometrical structures of molecules by ultrafast gas electron diffraction and gas X ray diffraction
通过超快气体电子衍射和气体 X 射线衍射测定分子的几何结构
  • 批准号:
    24245003
  • 财政年份:
    2012
  • 资助金额:
    $ 2.82万
  • 项目类别:
    Grant-in-Aid for Scientific Research (A)
Development of a small and portable gas-electron diffraction apparatus.
开发小型便携式气体电子衍射装置。
  • 批准号:
    20550020
  • 财政年份:
    2008
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    $ 2.82万
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    Grant-in-Aid for Scientific Research (C)
Structure determination of unstable species by gas electron diffraction
通过气体电子衍射测定不稳定物质的结构
  • 批准号:
    EP/D057167/1
  • 财政年份:
    2006
  • 资助金额:
    $ 2.82万
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    Research Grant
Time-Resolved Structural Studies of Reacting Molecules Using Stroboscopic Gas Electron Diffraction Synchronous with Photoexcitation
使用与光激发同步的频闪气体电子衍射研究反应分子的时间分辨结构
  • 批准号:
    9616712
  • 财政年份:
    1997
  • 资助金额:
    $ 2.82万
  • 项目类别:
    Standard Grant
Structural Kinetics, a Novel Tool Using Gas Electron Diffraction With a Pulsed Electron Beam Synchronous With Photoexcitation
结构动力学,一种利用气体电子衍射和与光激发同步的脉冲电子束的新型工具
  • 批准号:
    9314064
  • 财政年份:
    1994
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    $ 2.82万
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    Continuing Grant
Structural Determination of Grignard Reagents by Gas Electron Diffraction.
通过气体电子衍射测定格氏试剂的结构。
  • 批准号:
    06640640
  • 财政年份:
    1994
  • 资助金额:
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Research Toward the Application of Real-Time Gas Electron Diffraction as a Detector for Open Tubular Capillary Gas Chromatography
实时气体电子衍射作为开管毛细管气相色谱检测器的应用研究
  • 批准号:
    9002677
  • 财政年份:
    1991
  • 资助金额:
    $ 2.82万
  • 项目类别:
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