Abstract
| Language | English |
|---|---|
| Pages | 71-78 |
| Number of pages | 8 |
| Journal | Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials |
| Volume | 75 |
| Issue number | Part 1 |
| DOIs | |
| Publication status | Published - 28 Feb 2019 |
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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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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 journal › Article
TY - JOUR
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
PY - 2019/2/28
Y1 - 2019/2/28
N2 - 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.
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.
KW - fluorination
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
UR - https://journals.iucr.org/b/
U2 - 10.1107/S2052520618017109
DO - 10.1107/S2052520618017109
M3 - Article
VL - 75
SP - 71
EP - 78
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T2 - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
SN - 2052-5192
IS - Part 1
ER -