2005
Theory
C 1000
08- 001
Hypervalency Avoided: Simple Substituted BrF3 and BrF5 Molecules. Structures,
Thermochemistry, and Electron Affinities of the Bromine Hydrogen Fluorides
HBrF2 and HBrF4. — The title compounds are characterized by DFT and hybrid
Hartree—Fock/DFT calculations. The global minima of the HBrFn /HB rF-n (n = 2, 4)
systems are complexes, and some of these equilibrium structures contain hydrogen
bonds. Hypervalency is avoided for BrF2H and BrF4H. The complexes BrF···HF and
BrF3···HF are the true global minima. — (LI*, Q.; GONG, L.; XIE, Y.; SCHAEFER,
H. F. I.; J. Am. Chem. Soc. 126 (2004) 45, 14950-14959; Dep. Chem., Beijing Inst.
Technol., Beijing 100081, Peop. Rep. China; Eng.) — W. Pewestorf