On the Factors Determining the Molecular Arrangement in Crystalline Ethylene

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概要

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• The orientation-dependent potential energy of the ethylene crystal was calculated using a somewhat modified expression for the dispersion energy in the case of non-axially symmetric molecules. It was concluded that the main force which determines the angle between the <I>bc</I> plane and the C=C bond axis in the ethylene crystal is the dispersion; on the other hand, it is the quadrupole-quadrupole interaction which determines the angle between the <I>ab</I> plane and the C=C bond axis. The expected molecular arrangement in the crystalline ethylene belongs to the space group P2<SUB>1</SUB>/<I>n</I>, this is consistent with the conclusion obtained from the spectroscopic data.

• 公益社団法人 日本化学会の論文

著者

• Isobe Taro

  The Chemical Research Institute of Non-Aqueous Solution, Tohoku University

• Hashimoto Masao

  The Chemical Research Institute of Non-Aqueous Solution, Tohoku University

• Hashimoto Michiko

  The Chemical Research Institute of Non-Aqueous Solution, Tohoku University

関連論文

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• ESR Studies of the Conformational Interconversion of the 9,10-Dihydrophenanthrene Radical Anion and Its Related Compounds
• The INDO and CNDO/2 SCF LCAO MO Calculation of Intermodular Forces and Their Pairwise Additivity
• On the Factors Determining the Molecular Arrangement in Crystalline Ethylene
• On the Role of the Quadrupole-quadrupole Interaction in the Molecular Arrangements in Crystalline Benzene
• The many-body effects in (N2)n systems.

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