Volume 67, Issue 6 pp. o198-o200

1,3,5-Tris(bromomethyl)benzene

José A. Fernandes

José A. Fernandes

Department of Chemistry, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal

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Sérgio M. F. Vilela

Sérgio M. F. Vilela

Department of Chemistry, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal

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Paulo J. A. Ribeiro-Claro

Paulo J. A. Ribeiro-Claro

Department of Chemistry, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal

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Filipe A. Almeida Paz

Filipe A. Almeida Paz

Department of Chemistry, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal

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First published: 02 June 2011
Filipe A. Almeida Paz, e-mail: [email protected]

Abstract

The asymmetric unit of the title compound, C9H9Br3, is composed of a single molecule. Two bromo substituents are located on one side of the plane of the aromatic ring and the third is on the opposite side, with the molecular unit exhibiting an approximate noncrystallographic Cs point group. The crystal structure is rich in Br...Br, CH2...Br and CH...π weak intermolecular contacts which mediate the crystal packing of individual molecules. These interactions promote a red-shift of a handful of vibrational modes (associated with the pendant –CH2Br groups) compared with values from theoretical density functional theory (DFT) calculations.

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