3 years ago

Cover Image, Volume 38, Issue 32

Cover Image, Volume 38, Issue 32
Hypervalent XF3 (X = Cl, Br, I, At) fluorides exhibit T-shaped C2V equilibrium structures with the heavier of them, AtF3, also revealing an almost isoenergetic planar D3h structure. Quantum chemical topology and principles that are at the heart of the valence shell electron pair repulsion model provide rationales for the metastable D3hstructure of the heavier fluoride of the series. The work by Julien Pilmé and coworkers, on pg. 2753, is evidence of the importance of relativistic effects in obtaining reliable geometrical structures and electron densities in systems with a heavy atom such as astatine. (DOI: 10.1002/jcc.24905)

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.25103

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