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

Research output: Contribution to journalArticle

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.
LanguageEnglish
Pages71-78
Number of pages8
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume75
Issue numberPart 1
DOIs
Publication statusPublished - 28 Feb 2019

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Carrier concentration
electron energy
Molecules
Crystal structure
molecules
Fluorination
crystal structure
fluorination
Geometry
geometry
tetracyanoquinodimethane
interactions
energy

Keywords

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

Cite this

Shukla, Rahul ; Ruzié, Christian ; Schweicher, Guillaume ; Kennedy, Alan R. ; Geerts, Yves H. ; Chopra, Deepak ; Chattopadhyay, Basab. / Insight from electron density and energy framework analysis on the structural features of Fx-TCNQ (x = 0, 2, 4) family of molecules. In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019 ; Vol. 75, No. Part 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. 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.",
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Insight from electron density and energy framework analysis on the structural features of Fx-TCNQ (x = 0, 2, 4) family of molecules. / Shukla, Rahul; Ruzié, Christian ; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab.

In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 75, No. Part 1, 28.02.2019, p. 71-78.

Research output: Contribution to journalArticle

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T1 - Insight from electron density and energy framework analysis on the structural features of Fx-TCNQ (x = 0, 2, 4) family of molecules

AU - Shukla, Rahul

AU - Ruzié, Christian

AU - Schweicher, Guillaume

AU - Kennedy, Alan R.

AU - Geerts, Yves H.

AU - Chopra, Deepak

AU - Chattopadhyay, Basab

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AB - 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.

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KW - tetra-­cyano-­quino­-dimethane

KW - π-hole interaction

KW - tetrel bond

KW - electron density

KW - energy framework

KW - TCNQ

KW - intermolecular interactions

KW - charge density analysis

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