1-BroMo-2,4-difluorobenzene-d3

• CAT Number: M031868
• CAS Number: 1219803-87-8
• Molecular Formula: C6H3BrF2
• Molecular Weight: 196.009
• Purity: ≥95%
• Storage: -20°C
• IUPAC Name: 1-bromo-2,3,5-trideuterio-4,6-difluorobenzene
• InChI: InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H/i1D,2D,3D
• InChIKey: MGHBDQZXPCTTIH-CBYSEHNBSA-N
• SMILES: C1=CC(=C(C=C1F)F)Br

Reference

[1]. J Chem Phys. 2020 Jul 21;153(3):034305. doi: 10.1063/5.0010823.
Combined experimental and theoretical study on the ultraviolet photodissociation dynamics of 1-bromo-2,6-difluorobenzene in 267 nm-234 nm.
He C(1), Yin R(1), Hu G(1), Zhou X(1), Chen Y(1), Zhao D(1), Jiang B(1).
Author information: (1)Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.
Thanks to their specific molecular symmetry, aromatic molecules and their derivatives represent ideal model systems in understanding photo-induced chemistry of small molecules. Herein, ultraviolet photodissociation dynamics of the 1-bromo-2,6-difluorobenzene molecule has been visualized via imaging the recoiling velocity distributions of photofragments. The measured recoiling angular distributions of the Br(2P3/2) product vary significantly with the increasing photon energy, arguing against the simple bond-fission mechanism within the C2v symmetry. Ab initio calculations reveal that in addition to the C-Br bond cleavage, two additional internal molecular coordinates that break the molecular symmetry are likely involved. The Br out-of-plane bending opens a direct dissociation pathway on the S1-1A″ (S1-1ππ*) state, while the asymmetric C-F stretching significantly changes the orientation of the transition dipole moment. The present study sheds new light on the effect of symmetry breaking in the photodissociation dynamics of symmetric aryl halides, highlighting the multi-dimensional feature of excited state potential energy surfaces.
DOI: 10.1063/5.0010823 PMID: 32716193