Understanding Intermolecular Interactions in a Tetracene-F4TCNQ Cocrystal via Its Electron Density Distribution and Topology

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Olga Kataeva - , Russian Academy of Sciences (Author)
  • Marcus Nohr - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Kamil Ivshin - , Russian Academy of Sciences (Author)
  • Silke Hampel - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Bernd Büchner - , Chair of Experimental Solid State Physics, Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Martin Knupfer - , Leibniz Institute for Solid State and Materials Research Dresden (Author)

Abstract

High-quality single crystals of the charge transfer compound tetracene-F4TCNQ (1:1) were grown by physical vapor transport and characterized by IR and UV/vis spectroscopy as well as by accurate single-crystal X-ray diffraction in combination with a topological analysis of electron density distribution. The cocrystal is assembled via weak noncovalent π···πinteractions. Experimental static deformation density maps demonstrate the regions of charge accumulation directed toward the areas of electron density depletion within the stacks composed of alternating donor and acceptor molecules; the energy of these interactions is estimated to be 11.3 kcal/mol per acceptor molecule. The cumulative energy of multiple side-on F···H and N···H intermolecular attractive interactions is approximately the same as the value for face-to-face interactions. The estimation of the charge transfer degree by various methods gives a value in the range 0.10-0.20 e.

Details

Original languageEnglish
Pages (from-to)471-481
Number of pages11
JournalCrystal Growth and Design
Volume21
Issue number1
Publication statusPublished - 6 Jan 2021
Peer-reviewedYes