Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: A case of perfluorinated Cu(II) diiminate Cu[C2F5-C(NH)-CF=C(NH)-CF3]2

A synthesis of the perfluorinated copper diiminate complex Cu[C2F5-C(NH)-CF=C(NH)-CF3]2 (3) and its self-assembly into infinite 1D chains in the crystal via Type II C(sp3)-F···F-C(sp3) contacts between perfluoroethyl substituents is reported. Rare Type II F···F interactions were studied by DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method). This is the first report which discusses Type II contacts between perfuoroalkyl chains.

Authors
Khrustalev V.N. 1, 2 , Savchenko A.O. 1 , Zhukova A.I. 1 , Chernikova N.Y. 1 , Tskhovrebov A.G. 1, 5 , Kurykin M.A. 3 , Novikov A.S.4
Journal
Zeitschrift fur Kristallographie - Crystalline Materials
Publisher
Walter de Gruyter GmbH
Number of issue
3
Language
English
Pages
117-122
Status
Published
Volume
236
Year
2021
Organizations
  • 1 Peoples' Friendship University of Russia
  • 2 N. D. Zelinsky Institute of Organic Chemistry|Russian Academy of Sciences
  • 3 N. N. Semenov Federal Research Center for Chemical Physics|Russian Academy of Sciences
  • 4 Nesmeyanov Institute of Organoelement Compounds|Russian Academy of Sciences
  • 5 Saint Petersburg State University
Keywords
copper(II); DFT calculations; Fluorine-fluorine interactions; Noncovalent interactions; perfluorinated diiminates; x-ray diffraction
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