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

Shukla, R.; Ruzié, C.; Schweicher, G.; Kennedy, A.R.; Geerts, Y.H.; Chopra, D.; Chattopadhyay, B.

doi:10.1107/S2052520618017109

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Total energy contribution in (a) TCNQ, (e) F₂-TCNQ (i) F₄-TCNQ, (m) F₂′-TCNQ. Electrostatic energy contribution in (b) TCNQ, (f) F₂-TCNQ, (j) F₄-TCNQ, (n) F₂′-TCNQ. Dispersion energy contribution in (c) TCNQ, (g) F₂-TCNQ, (k) F₄-TCNQ, (o) F₂′-TCNQ. Overlay of the dominant contributor along the transport plane in (d) TCNQ, (h) F₂-TCNQ, (l) F₄-TCNQ, (p) F₂′-TCNQ. ES stands for electrostatic and D stands for the dispersive component.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 75| Part 1| February 2019| Pages 71-78

https://doi.org/10.1107/S2052520618017109

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