Premium
Cover Image, Volume 38, Issue 32
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25103
Subject(s) - hypervalent molecule , cover (algebra) , valence (chemistry) , metastability , neon , atom (system on chip) , valence electron , physics , crystallography , computer science , atomic physics , chemistry , electron , theoretical physics , quantum mechanics , engineering , mechanical engineering , reagent , argon , embedded system
Hypervalent XF 3 (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 )