2-Bromo-4-methylbenzonitrile

Shahid, Muhammad; Munawar, Munawar Ali; Nadeem, Sohail; Nasir, Waqar; Salim, Mohd. Razman

doi:10.1107/s1600536809048983

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2-Bromo-4-methylbenzonitrile

Abstract: The title molecule, C8H6BrN, is almost planar (r.m.s. deviation for the non-H atoms = 0.008 Å). In the crystal, weak π–π stacking interactions [centroid–centroid separations = 3.782 (2) and 3.919 (2) Å] generate [100] columns of molecules.

Cited by 2 publications

References 5 publications

Geometrical Structure, Vibrational Spectra, NLO, NBO, Electronic Transitions and Thermo Dynamical Analysis of 5-Fluoro-2-Methylbenzonitrile by DFT Computational Method

Geometrical Structure, Vibrational Spectra, NLO, NBO, Electronic Transitions and Thermo Dynamical Analysis of 5-Fluoro-2-Methylbenzonitrile by DFT Computational Method

Theoretical studies on 3-bromo-2-methoxybenzonitrile using density functional theory

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2-Bromo-4-methylbenzonitrile

Abstract: The title mol­ecule, C8H6BrN, is almost planar (r.m.s. deviation for the non-H atoms = 0.008 Å). In the crystal, weak π–π stacking inter­actions [centroid–centroid separations = 3.782 (2) and 3.919 (2) Å] generate [100] columns of mol­ecules.

Cited by 2 publications

References 5 publications

Geometrical Structure, Vibrational Spectra, NLO, NBO, Electronic Transitions and Thermo Dynamical Analysis of 5-Fluoro-2-Methylbenzonitrile by DFT Computational Method

Geometrical Structure, Vibrational Spectra, NLO, NBO, Electronic Transitions and Thermo Dynamical Analysis of 5-Fluoro-2-Methylbenzonitrile by DFT Computational Method

Theoretical studies on 3-bromo-2-methoxybenzonitrile using density functional theory

Contact Info

Product

Resources

About

Abstract: The title molecule, C8H6BrN, is almost planar (r.m.s. deviation for the non-H atoms = 0.008 Å). In the crystal, weak π–π stacking interactions [centroid–centroid separations = 3.782 (2) and 3.919 (2) Å] generate [100] columns of molecules.