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TlF and PbO under High Pressure: Unexpected Persistence of the Stereochemically Active Electron Pair
Author(s) -
Häussermann Ulrich,
Berastegui Pedro,
Carlson Stefan,
Haines Julien,
Léger JeanMichel
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20011217)40:24<4624::aid-anie4624>3.0.co;2-l
Subject(s) - lone pair , electron pair , symmetry (geometry) , ab initio , crystallography , chemistry , electron , materials science , computational chemistry , physics , molecule , organic chemistry , mathematics , geometry , quantum mechanics
Even under a pressure of 46 GPa , the low‐symmetry lone‐pair structures of isoelectronic TlF and PbO (see picture for β ‐PbO), classic examples of systems with a stereochemically active lone pair, resist transformation into the corresponding high‐symmetry NaCl and CsCl structures. Ab initio calculations allowed a simple bonding picture for lone‐pair structures involving inert‐pair elements to be developed.