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

Shukla, Rahul and Ruzié, Christian and Schweicher, Guillaume and Kennedy, Alan R. and Geerts, Yves H. and Chopra, Deepak and Chattopadhyay, Basab (2019) Insight from electron density and energy framework analysis on the structural features of Fx-TCNQ (x = 0, 2, 4) family of molecules. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75 (Part 1). pp. 71-78. ISSN 2052-5192 (https://doi.org/10.1107/S2052520618017109)

[thumbnail of Shukla-etal-ACSB-2018-Insight-from-electron-density-and-energy-framework-analysis]
Preview
 Text. Filename: Shukla_etal_ACSB_2018_Insight_from_electron_density_and_energy_framework_analysis.pdf
Final Published Version
Download (1MB)| Preview

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.

ORCID iDs

Shukla, Rahul, Ruzié, Christian, Schweicher, Guillaume, Kennedy, Alan R. ORCID logoORCID: https://orcid.org/0000-0003-3652-6015, Geerts, Yves H., Chopra, Deepak and Chattopadhyay, Basab;
CORE (COnnecting REpositories)