Insight from electron density and energy framework analysis on the structural features of Fx-TCNQ (x = 0, 2, 4) family of molecules

Rahul Shukla, Christian Ruzié, Guillaume Schweicher, Alan R. Kennedy, Yves H. Geerts, Deepak Chopra, Basab Chattopadhyay

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Abstract

In this study, the nature and characteristics of the intramolecular and intermolecular interactions in crystal structures of the fluoro-substituted 7,7,8,8-tetracyanoquinodimethane (TCNQ) family of molecules, i.e. Fx-TCNQ (x = 0, 2, 4), are explored. The molecular geometry of the reported crystal structures is directly dependent on the degree of fluorination in the molecule, which consequently also results in the presence of an intramolecular N≡C...F—C π-hole tetrel bond. Apart from this, the energy framework analysis performed along the respective transport planes provides new insights into the energetic distribution in this class of molecules.
Original languageEnglish
Pages (from-to)71-78
Number of pages8
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume75
Issue numberPart 1
DOIs
Publication statusPublished - 28 Feb 2019

Keywords

  • fluorination
  • tetra-­cyano-­quino­-dimethane
  • π-hole interaction
  • tetrel bond
  • electron density
  • energy framework
  • TCNQ
  • intermolecular interactions
  • charge density analysis

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