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X-ray Analysis of Electron Density -Theory and Experiment-

Research Project

Project/Area Number 09045034
Research Category

Grant-in-Aid for Scientific Research (B).

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionNagoya Institute of Technology

Principal Investigator

TANAKA Kiyoaki  Nagoya Inst. Tech., Dept. Mat. Sci. & Eng., Prof., 工学部, 教授 (00092560)

Co-Investigator(Kenkyū-buntansha) IVANOV I.  メンデレーフ化学技術大学, 理学部, 助手
TSIRELSON V.  メンデレーフ化学技術大学, 理学部, 教授
IVANOV I.V.  メンデレーフ化学技術大学, 物理学科, 助手
Project Period (FY) 1997 – 1999
Project Status Completed (Fiscal Year 1999)
Budget Amount *help
¥3,700,000 (Direct Cost: ¥3,700,000)
Fiscal Year 1999: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1998: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1997: ¥1,300,000 (Direct Cost: ¥1,300,000)
KeywordsX-ray diffraction / Electron Density / X-ray AO / MO Analysis / Multipole refinement / Vacuum camera / VCIP法 / KNiFィイD23ィエD2 / Perovskite / X線原子軌道解析 / トポロジカル解析 / 多重極解析法 / X線精密解析 / 多極子解析法 / 結晶場 / 3d準位
Research Abstract

The aim of the present international cooperative research is to exchange theoretical methods and experimental techniques in X-ray electron density study between researches in Russia and Japan and to Develop X-ray crystallography in the 21-st century. The methods of refinements of us in Japan and researchers in Russia are based on atomic or molecular orbitals (X-ray AO/MO analysis) and electron density (multiple refinement), respectively. The X-ray AO analysis has been successfully applied to transition metal complexes. However the X-ray MO analysis has not been successful.
The electron density of perovskite KNiFィイD23ィエD2 crystals was studied because of the highest symmetry of the crystal field, in which both methods could be easily compared. It was analyzed with the both method and give almost the same electron configuration. Topological analysis of the electron density of KNiFィイD23ィエD2 revealed that the topological picture of the atomic interactions differed from that resulting from the classic crystal chemistry molecular orbital (CMO), in which the periodicity of crystals is taken into account, should be used.
Highly accurate measurement is necessary for X-ray MO analysis. The VCIP method was devised to measure intensities free from the noise due to air-scattered X-rays. The VCIP measurement of KNiFィイD23ィエD2 was compared with that by a four-circle diffractometer. Both gave almost the same deformation density and R-factors were 0.4% and 0.8% for four-circle and VCIP measurements, respectively. Since slant incidence of diffracted X-rays onto IP and problems as a device for highly accurate intensity measurement in 21-st century.

Report

(4 results)
  • 1999 Annual Research Report   Final Research Report Summary
  • 1998 Annual Research Report
  • 1997 Annual Research Report
  • Research Products

    (20 results)

All Other

All Publications (20 results)

  • [Publications] E. A. Zhurova: "Electron Density Study of KNiF_3 by the Vacuum-Camera Imaging Plate Method"Acta Crystallographica. B55. 917-922 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Y. Ivanov: "Electro Density and Electrostatic Potential of KNiF_3 : Multipole, Orbital and Topological Analysis of Vacuum-Camera-Imaging Plate and Four-Circle Diffractometer Data"Acta Crystallographica. B55. 923-930 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] V. G. Tsirelson: "Electron Density of KNiF_3 : Analysis of the Atomic Interactions"Acta Crystallographica. B56. 197-203 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] F. Toda: "Enantioselective Photocyclization of N-Alkylfuran-2-carboxyanilides to trans-Dihydrofuran Derivatives in Inclusion Crystals with Optically Active Host Compound"J. Org. Chem.. 64. 2096-2102 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Y. Noda: "Construction and Preliminary Test of 7-axes-diffractometer for structure analysis beamline in Spring-8"J. Synchrotron Rad.. 5. 485-487 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] K. Tanaka: "4f-Electron Density Distribution in Crystals of CeB_6 at 165K and its Analysis based on the Crystal Field Theory"Acta Crystallogr.. B53. 143-152 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] 日本結晶学会編(分担)、: "結晶解析ハンドブック、第2章試料結晶の作製、第5章データ解析法のうち、5.1電子密度分布の測定、5.8フーリエ解析法"共立出版(509-512)、(526-530)、(289-293). 14 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] K. Tanaka: "Proceedings The 41st Seminar on Science and Technology "Crystallography" Electron Density in Rare Earth Complexes"Interchange Association, JAPAN. 10 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] E. A. Zhurova, V. V. Zhurov and K. Tanaka: "Electron Density Study of KNiFィイD23ィエD2 by the Vacuum-Camera Imaging Plate Method"Acta Crystallographica. B55. 917-922 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Y. Ivanov, E. A. Zhurova, V. V. Zhurov, K. Tanaka and V. Tsirelson: "Electron Density and Electrostatic Potential of KNiFィイD23ィエD2 : Multiple, Orbital and Topological Analysis of Vacuum-Camera-Imaging Plate and Four-Circle Diffractometer Data"Acta Crystallographica. B55. 923-930 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] V. Tsirelson, Y. Ivanov, E. Zhurova, V. Zhurov and K. Tanaka: "Electron Density of KNiFィイD23ィエD2 : Analysis of the Atomic Interaction"Acta Crystallographica. B56. 197-203

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] F. Toda, H. Miyamoto, K. Kanemoto, K. Tanaka, Y. Takahashi and Y. Takenaka: "Enantioselective Photocyclization of N-Alkylflan-2-carboxyanilides to trans-Dihydrofuran Derivatives in Inclusion Crystals with Optically Active Host Compounds Derived from Tarticle Acid"J. Org. Chem.. 64. 2096-2102 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Y. Noda, K. Ohshima, H. Toraya, K. Tanaka, H. Terauchi, H. Maeda and H. Konishi: "Construction and Preliminary Test of 7-axes- diffractometer for structure analysis beamline in Spring-8"J. Synchrotron Rad.. 5. 485-487 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Kiyoaki Tanaka, Yoshio Kato & Yoshichika Onuki: "4F-Electron Density Distribution in Crystals of CeBィイD26ィエD2 at 165K and its Analysis based on the Crystal Field Theory"Acta Crystallogr.. B53. 143-152 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] E.A.Zhurova: "Electron Density Study of KNiF_3 by the Vacuum-Camera Imaging Plate Method"Acta Crystallographica. B55,. 917-922 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Y.Ivanov: "Electron Density and Electrostatic Potential of KNiF_3 : Multipole Orbital and Topological Analysis of Vacuum-Camera-Imaging Plate and Four-Circle Diffractometer Data"Acta Crystallographica. B55,. 923-930 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] V.G.Tsirelson: "Electron Density of KNiF_3 : Analysis of the Atomic Interactions"Acta Crystallographica. B56(印刷中). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] E.A.ZHURUVA: "Electron Density Study of KNiF_3 crystals by Vocuum Camera Imaging Plate Method" Acta Crystallogr.B. (1999)

    • Related Report
      1998 Annual Research Report
  • [Publications] Y.Noda: "Construction and Prelimlnary Test of 7-ases diffractomeler for structure Analysis Beamline in Spring-8" J.Synchrotron Rad.5. 485-487 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.TANAKA, Y.KATO & Y.ONUKI: "4f-Electron Density Distribution in Crystals of CeB_6 at 165K and its Analysis based on the Crystal Field Theory." Acta Crystallogr.,. B53. 143-152 (1997)

    • Related Report
      1997 Annual Research Report

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Published: 1997-04-01   Modified: 2016-04-21  

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