scholarly journals High coordination number actinide-noble gas complexes; a computational study

2021 ◽  
Vol 23 (7) ◽  
pp. 4167-4177
Author(s):  
Lin Yang ◽  
Sophie Cooper ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Coordination Number ◽  
Quantum Chemical ◽  
Computational Study ◽  
Noble Gas ◽  
High Coordination Number ◽  
Chemical Techniques ◽  
Computational Quantum ◽  
High Coordination

Computational quantum chemical techniques are used to explore charged actinide-noble gas compounds, including new Th–He systems with record coordination number.

Structure and stereochemistry in 'f-block' complexes of high coordination number. VII. The [M(unidentate X)2(unidentate Y)6] system: Crystal structure of hexaaquadichloroeuropium(III) chloride (a redetermination)

1983 ◽  
Vol 36 (3) ◽  
pp. 477 ◽  
Author(s):  
DL Kepert ◽  
JM Patrick ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Coordination Number ◽  
Title Compound ◽  
Chlorine Atoms ◽  
Coordination Environment ◽  
Twofold Axis ◽  
High Coordination Number ◽  
Europium Atom ◽  
High Coordination

The crystal structure of the title compound [EuCl2(OH2)2]Cl ('europium trichloride hexahydrate') has been redetermined from single-crystal diffractometer data at 295 K and refined to a residual of 0.040 for 1094 independent 'observed' reflections. Crystals are monoclinic, P2/n, a 9.659(3), b 6.529(2), c 7.936(4) �, β 93.67(4)�, Z 2. The europium atom lies on a crystallographic twofold axis, which passes between the two planes of a square-antiprismatic coordination environment in which the two chlorine atoms, on opposite faces, lie cis to each other. Eu-O distances range from 2.401(6) to 2.431(5) �; Eu-Cl is 2.774(2) �.

scholarly journals Organized Plasmonic Clusters with High Coordination Number and Extraordinary Enhancement in Surface-Enhanced Raman Scattering (SERS)

2012 ◽  
Vol 124 (51) ◽  
pp. 12860-12865 ◽  
Author(s):  
Nicolas Pazos-Perez ◽  
Claudia Simone Wagner ◽  
Jose M. Romo-Herrera ◽  
Luis M. Liz-Marzán ◽  
F Javier García de Abajo ◽  
...  
Keyword(s):  
Raman Scattering ◽  
Coordination Number ◽  
Surface Enhanced Raman Scattering ◽  
High Coordination Number ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering ◽  
High Coordination

scholarly journals New theoretical insight into high coordination number complexes in actinides-centered borane

2020 ◽  
Author(s):  
Shuxian Hu ◽  
Peng Zhang ◽  
wenli zou ◽  
ping zhang
Keyword(s):  
Coordination Number ◽  
Relativistic Quantum ◽  
Structural Motif ◽  
Strong Interactions ◽  
Valuable Insight ◽  
Cage Structure ◽  
Boron Clusters ◽  
Geometric Difference ◽  
High Coordination Number ◽  
High Coordination

<p>The coordination number of a given element behaving to understand its chemistry shows a great interest, which greatly promotes the extension and development of new materials, but remains challenging. Herein we report a new record high coordination number (CN) for actinide established in the cage-like An(BH)<sub>24</sub> (An = Th to Cm) via using relativistic quantum chemistry methods. Analysis of U(BH)<sub>n</sub> (n = 1 to 24) confirms these series of systems being as geometric minima, with the BH as a ligand located in the first shell around the uranium. Contrast, global searches reveal the low CN half-cage structure for UB<sub>24</sub>, which is extended to the series of AnB<sub>24</sub> and prevails over the competing structural isomers such as cage. The intrinsic geometric difference for AnB<sub>24 </sub>and An(BH)<sub>24</sub> mainly arise from the B sp<sup>3</sup> hybridization in borane inducing strong interactions between An 5f6d7s hybrid orbitals and B 2p<sub>z</sub> orbitals in An(BH)<sub>24</sub> comparing to that of AnB<sub>24</sub>. The fundamental trend presents a valuable insight for future experimental endeavor searching for isolable complexes with high-coordination actinide and provides a new structural motif of boron clusters and nanostructures.<br></p>

Theoretical probing of twenty-coordinate actinide-centered boron molecular drums

2021 ◽  
Author(s):  
Juan Wang ◽  
Nai-Xin Zhang ◽  
Congzhi Wang ◽  
Qunyan Wu ◽  
Jianhui Lan ◽  
...  
Keyword(s):  
Coordination Number ◽  
Boron Clusters ◽  
High Coordination Number ◽  
Metal Doped ◽  
High Coordination

The exploration of metal-doped boron clusters has a great significance to design high coordination number (CN) compounds. Actinide-dopted boron clusters are probably candidates for achieving high CNs. In this work,...

scholarly journals New theoretical insights into high-coordination-number complexes in actinides-centered borane

Nanoscale ◽  
2020 ◽  
Vol 12 (28) ◽  
pp. 15054-15065 ◽  
Author(s):  
Shu-Xian Hu ◽  
Peng Zhang ◽  
Wenli Zou ◽  
Ping Zhang
Keyword(s):  
Coordination Number ◽  
New Materials ◽  
High Coordination Number ◽  
High Coordination

The coordination number of a given element affects its behavior, and consequently, there is great interest in understanding the related chemistry, which could greatly promote the extension and development of new materials, but remains challenging.

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