N. Hamdouni, A. Boudjada, M. Medjroubi
Jul 22, 2019
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Journal
Journal of Molecular Structure
Abstract
Abstract The results of SXRD analysis indicate that the 1-Bromo-2,3,5,6-tetramethylbenzene, also known as bromodurene (C10H13Br) has two stable crystalline phases: One below 310 K, called α phase, crystallizes in to orthorhombic system, the other above of this temperature, called β phase, crystallizes in to monoclinic system. At room temperature 293 K, this compound crystallizes into orthorhombic system with space group P 212121 symmetry and Z = 4. The crystal structure parameters are a = 5.4241 (7) A, b = 12.0361 (1) A, c = 14.6106 (2) A, the plane structure of the molecules constituting the asymmetric unit of this compound has been confirmed by X-ray diffraction. An agreement between the DFT calculations and the X -ray diffraction is almost perfect (96% for bond lengths and 85% for bond angles). Then, we show the experimental Raman and FT- IR spectra of bromodurene measured in the range 100–3500 cm−1 and 500-3500 cm−1, respectively. The molecular conformation and vibrational spectra of bromodurene have been investigated theoretically using MPW1PW91 correlation exchange functional and the DGDZVP basis set. The small difference between experimental and calculated modes has been interpreted by intermolecular interactions in the crystal. The Molecular Frontiers Orbitals (FMOS) calculation is carried out to determine the charge transfer within the molecule.