TIF and PbO under high pressure : Unexpected persistence of the stereochemically active electron pair
(2001) In Angewandte Chemie (International edition) 40(24). p.4624-4629- Abstract
Even under a pressure of 46 GPa, the low-symmetry lone-pair structures of isoelectronic TIF 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.
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https://lup.lub.lu.se/record/295eba2b-c59e-4755-8aad-72c65d9996b8
- author
- Häussermann, Ulrich ; Berastegui, Pedro ; Carlson, Stefan LU ; Haines, Julien and Léger, Jean Michel
- organization
- publishing date
- 2001-12-17
- type
- Contribution to journal
- publication status
- published
- keywords
- Ab initio calculations, Bond theory, High-pressure chemistry, Layered compounds
- in
- Angewandte Chemie (International edition)
- volume
- 40
- issue
- 24
- pages
- 6 pages
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- scopus:0035905510
- ISSN
- 1433-7851
- DOI
- 10.1002/1521-3773(20011217)40:24<4624::AID-ANIE4624>3.0.CO;2-L
- language
- English
- LU publication?
- yes
- id
- 295eba2b-c59e-4755-8aad-72c65d9996b8
- date added to LUP
- 2016-05-04 12:02:56
- date last changed
- 2022-01-30 03:11:08
@article{295eba2b-c59e-4755-8aad-72c65d9996b8, abstract = {{<p>Even under a pressure of 46 GPa, the low-symmetry lone-pair structures of isoelectronic TIF 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.</p>}}, author = {{Häussermann, Ulrich and Berastegui, Pedro and Carlson, Stefan and Haines, Julien and Léger, Jean Michel}}, issn = {{1433-7851}}, keywords = {{Ab initio calculations; Bond theory; High-pressure chemistry; Layered compounds}}, language = {{eng}}, month = {{12}}, number = {{24}}, pages = {{4624--4629}}, publisher = {{John Wiley & Sons Inc.}}, series = {{Angewandte Chemie (International edition)}}, title = {{TIF and PbO under high pressure : Unexpected persistence of the stereochemically active electron pair}}, url = {{http://dx.doi.org/10.1002/1521-3773(20011217)40:24<4624::AID-ANIE4624>3.0.CO;2-L}}, doi = {{10.1002/1521-3773(20011217)40:24<4624::AID-ANIE4624>3.0.CO;2-L}}, volume = {{40}}, year = {{2001}}, }