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

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

doi:10.1107/S2052520618017109

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

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

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

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. F _x -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[triple-bond]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 language	English
Pages (from-to)	71-78
Number of pages	8
Journal	Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume	75
Issue number	1
DOIs	https://doi.org/10.1107/S2052520618017109
State	Published - 1 Feb 2019
Externally published	Yes

Keywords

TCNQ
charge density analysis
electron density
energy framework
fluorination
intermolecular interactions
tetracyanoquinodimethane
tetrel bond
π-hole interaction

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Metals and Alloys
Materials Chemistry

Access to Document

10.1107/S2052520618017109

Cite this

Shukla, R., Ruzié, C., Schweicher, G., Kennedy, A. R., Geerts, Y. H., Chopra, D., & Chattopadhyay, B. (2019). Insight from electron density and energy framework analysis on the structural features of F _x -TCNQ (x = 0, 2, 4) family of molecules Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75(1), 71-78. https://doi.org/10.1107/S2052520618017109

Shukla, Rahul ; Ruzié, Christian ; Schweicher, Guillaume et al. / Insight from electron density and energy framework analysis on the structural features of F _x -TCNQ (x = 0, 2, 4) family of molecules In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019 ; Vol. 75, No. 1. pp. 71-78.

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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. F x -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[triple-bond]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.",

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author = "Rahul Shukla and Christian Ruzi{\'e} and Guillaume Schweicher and Kennedy, {Alan R.} and Geerts, {Yves H.} and Deepak Chopra and Basab Chattopadhyay",

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Shukla, R, Ruzié, C, Schweicher, G, Kennedy, AR, Geerts, YH, Chopra, D & Chattopadhyay, B 2019, ' Insight from electron density and energy framework analysis on the structural features of F _x -TCNQ (x = 0, 2, 4) family of molecules ', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 75, no. 1, pp. 71-78. https://doi.org/10.1107/S2052520618017109

Insight from electron density and energy framework analysis on the structural features of F _x -TCNQ (x = 0, 2, 4) family of molecules . / Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume et al.
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 75, No. 1, 01.02.2019, p. 71-78.

Research output: Contribution to journal › Article › peer-review

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Shukla R, Ruzié C, Schweicher G, Kennedy AR, Geerts YH, Chopra D et al. Insight from electron density and energy framework analysis on the structural features of F _x -TCNQ (x = 0, 2, 4) family of molecules Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019 Feb 1;75(1):71-78. doi: 10.1107/S2052520618017109