Nature of halogen-centered intermolecular interactions in crystal growth and design: Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototype.

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第一作者： Arpita,Varadwaj

第一单位： Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.

作者： Arpita,Varadwaj ^[1] ; Helder M,Marques ^[2] ; Pradeep R,Varadwaj ^[3]

作者单位： Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan. ^[1] National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki Prefecture, 305-8560, Japan. ^[2] Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg 2050, South Africa. ^[3]

关键词 DFT and MP2 calculations MESP and SAPT characterizations QTAIM fluorine centered bonding π-σ interactions σ-hole centered interactions

DOI 10.1002/jcc.25836

PMID 31017721

发布时间 2019-07-23

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