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4-(Trifluoromethyl)benzonitrile.

Stepan Boitsov¹, Jon Songstad, Karl W Törnroos

¹Department of Chemistry, University of Bergen, Allégaten 41, 5007 Bergen, Norway.

Acta Crystallographica. Section C, Crystal Structure Communications

|February 6, 2002

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This study reveals that 4-(trifluoromethyl)benzonitrile forms a dense 2D network via C-H...F and C-H...N hydrogen bonds. The molecule

Area of Science:

Crystal engineering
Supramolecular chemistry
Organic solid-state chemistry

Background:

Understanding intermolecular interactions is crucial for designing crystalline materials.
Hydrogen bonding plays a key role in directing molecular assembly in the solid state.
The influence of trifluoromethyl and nitrile groups on crystal packing is of interest.

Purpose of the Study:

To investigate the crystal structure and intermolecular interactions of 4-(trifluoromethyl)benzonitrile.
To elucidate the role of hydrogen bonding in forming the observed 2D network.
To analyze the impact of electronegative substituents on the aromatic ring conformation.

Main Methods:

Single-crystal X-ray diffraction at 123K.
Analysis of hydrogen bonding networks (C-H...F and C-H...N).

Related Experiment Videos

Examination of molecular conformation and aromatic ring geometry.

Main Results:

4-(Trifluoromethyl)benzonitrile molecules form a dense 2D network structure at 123K.
The network is stabilized by one C-H...F bond and two C-H...N hydrogen bonds.
No pi...pi ring interactions were observed; the aromatic ring shows slight deformation due to the para-substituents.

Conclusions:

The crystal structure is dominated by specific hydrogen bonding interactions, leading to a unique 2D network.
The absence of pi...pi interactions highlights the strength of the directional hydrogen bonds in this system.
The observed aromatic ring deformation is attributed to the electronic effects of the trifluoromethyl and nitrile groups.