Non-rigid molecule of copper(II) diiminate Cu[CF3C(NH)C(F)C(NH)CF3]2, its conformational polymorphism in crystal and structure in solutions (Raman, UV-vis and quantum chemistry study)

Calculation of potential energy surface (PES) of isolated molecule of copper(II) diiminate Cu[CF3C(NH)C(F)C(NH)CF3]2 (1) resulted a double-well curve with the minima corresponding to equivalent screwed conformations. The low barrier leads to molecular non-rigidity which seems to be the reason of conformational polymorphism in crystals, reported in [1]. For one of newly found polymorphs, the X-ray structure was determined. The differences in the Raman and UV-vis spectra between differently colored species and their solutions were revealed, they are determined by different geometries of Cu(II) coordination polyhedron and different systems of intermolecular interactions in crystals. Transformations of the polymorphs under thermal, mechanical and photo exposures were studied. © 2015 Elsevier B.V. All rights reserved.

Authors
Bukalov S.S.1, 2 , Aysin R.R.1, 2 , Leites L.A.1, 2 , Kurykin M.A.2 , Khrustalev V.N. 2, 3
Journal
Journal of Molecular Structure
Language
English
Pages
246-254
Status
Published
Link
External link
DOI
10.1016/J.MOLSTRUC.2015.06.002
Volume
1098
Year
2015
Organizations
  • 1 Scientific and Technical Center on Raman Spectroscopy, The Russian Academy of Sciences, 28 Vavilova Str., Moscow, 119991, Russian Federation
  • 2 A. N. Nesmeyanov Institute of Organoelement Compounds, The Russian Academy of Sciences, 28 Vavilova Str., Moscow, 119991, Russian Federation
  • 3 Peoples' Friendship University of Russia, 6 Miklukho-Maklay Str., Moscow, 117198, Russian Federation
Keywords
Conformational polymorphism; Copper(II); Diiminates; Electronic absorption spectra; Non-rigid molecules; Raman spectra; X-ray crystal structure
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