abstract
The asymmetric unit of the title compound, C(9)H(9)Br(3), 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 C(s) point group. The crystal structure is rich in Br center dot center dot center dot Br, CH(2)center dot center dot center dot Br and CH center dot center dot center dot pi 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 -CH(2)Br groups) compared with values from theoretical density functional theory (DFT) calculations.
keywords
POLYMERS
subject category
Chemistry; Crystallography
authors
Fernandes, JA; Vilela, SMF; Ribeiro-Claro, PJA; Paz, FAA
our authors
Filipe Alexandre Almeida Paz
Principal Researcher
José Alberto Pires Fernandes
Post-doc Fellowship
Paulo Jorge Almeida Ribeiro Claro
Associate Professor with Aggregation
Sérgio Manuel Felipe Vilela
Post-doc FellowshipGroups
1 - Inorganic Functional Nanomaterials and Organic-Inorganic Hybrids
6 - Computer Simulation and Multiscale Modeling
acknowledgements
The authors are grateful to the Fundacao para a Ciencia e a Tecnologia (FCT, Portugal) for general financial support (R&D project No. PTDC/QUI-QUI/098098/2008), for post-doctoral and PhD research grants (No. SFRH/BPD/63736/2009 to JAF and No. SFRH/BD/66371/2009 to SMFV), and for specific funding towards the purchase of the single-crystal diffractometer.