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
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