On the consequences of the stereochemical activity of the Bi(iii) 6s2 lone pair in cyclen-based complexes. The [Bi(DO3A)] case

2018 ◽  
Vol 47 (39) ◽  
pp. 13830-13842 ◽  
Author(s):  
Rosa Pujales-Paradela ◽  
Aurora Rodríguez-Rodríguez ◽  
Antonella Gayoso-Padula ◽  
Isabel Brandariz ◽  
Laura Valencia ◽  
...  
Keyword(s):  
Lone Pair ◽  
Spatial Arrangement ◽  
Stereochemical Activity

The spatial arrangement of donor atoms in Bi(iii) cyclen derivatives modulates the orientation and activity of the 6s2 lone pair.

scholarly journals Correlating structure and electronic band-edge properties in organolead halide perovskites nanoparticles

2016 ◽  
Vol 18 (22) ◽  
pp. 14933-14940 ◽  
Author(s):  
Qiushi Zhu ◽  
Kaibo Zheng ◽  
Mohamed Abdellah ◽  
Alexander Generalov ◽  
Dörthe Haase ◽  
...  
Keyword(s):  
Lattice Strain ◽  
Lone Pair ◽  
Band Edge ◽  
Electronic Band ◽  
Halide Perovskites ◽  
Organolead Halide ◽  
Stereochemical Activity

Lattice strain modifies the subtle stereochemical activity of the Pb2+ lone-pair in organolead halide perovskites (OHLP) nanoparticles.

Structural and Spectroscopic Impact of Tuning the Stereochemical Activity of the Lone Pair in Lead(II) Cyanoaurate Coordination Polymers via Ancillary Ligands

2008 ◽  
Vol 47 (14) ◽  
pp. 6353-6363 ◽  
Author(s):  
Michael J. Katz ◽  
Vladimir K. Michaelis ◽  
Pedro M. Aguiar ◽  
Renante Yson ◽  
Haiyan Lu ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Lone Pair ◽  
Ancillary Ligands ◽  
Stereochemical Activity

Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH3NH3SnBr3

2010 ◽  
Vol 66 (4) ◽  
pp. 422-429 ◽  
Author(s):  
Ian Swainson ◽  
Lisheng Chi ◽  
Jae-Hyuk Her ◽  
Lachlan Cranswick ◽  
Peter Stephens ◽  
...  
Keyword(s):  
Density Functional ◽  
Group Analysis ◽  
Lone Pair ◽  
Density Functional Theory Calculations ◽  
Temperature Phase ◽  
Synchrotron Powder Diffraction ◽  
Primary Order ◽  
Lower Temperature ◽  
Inorganic Framework ◽  
Stereochemical Activity

Synchrotron powder diffraction data from methylammonium tin bromide, CH3NH3SnBr3, taken as a function of temperature, reveal the existence of a phase between 230 and 188 K crystallizing in Pmc21, a = 5.8941 (2), b = 8.3862 (2), c = 8.2406 (2) Å. Strong ferroelectric distortions of the octahedra, associated with stereochemical activity of the Sn 5s 2 lone pair, are evident. A group analysis and decomposition of the distortion modes of the inorganic framework with respect to the cubic parent is given. The primary order parameters driving this upper transition appear to be an in-phase tilt (rotation) of the octahedra coupled to a ferroelectric mode. The precise nature of the lower-temperature phase remains uncertain, although it appears likely to be triclinic. Density-functional theory calculations on such a triclinic cell suggest that directional bonding of the amine group to the halide cage is coupled to the stereochemical activity of the Sn lone pair via the Br atoms, i.e. that the bonding from the organic component may have a strong effect on the inorganic sublattice (principally via switching the direction of the lone pair with little to no energy cost).

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