Investigations of Electronic Interactions Between closo-Boranes and Triple-Bonded Substituents

2002 ◽  
Vol 67 (7) ◽  
pp. 1061-1083 ◽  
Author(s):  
Piotr Kaszynski ◽  
Serhii Pakhomov ◽  
Victor G. Young
Keyword(s):  
Electronic Structure ◽  
Bond Order ◽  
Structural Data ◽  
Electronic Structure Calculations ◽  
Spectroscopic Properties ◽  
Chemical Behavior ◽  
Electronic Interactions ◽  
X Ray ◽  
X Ray Crystallography ◽  
Structure Calculations

Intramolecular electronic interactions were investigated in five series of 12-, 10-, and 6-vertex closo-boranes and hydrocarbons (benzene, acetylene, bicyclo[2.2.2]octane, and cubane) substituted with triple-bonded groups Y≡Z (C≡CR, C≡N, C≡O, and N≡N). Structural data (single crystal X-ray crystallography), spectroscopic properties (UV, IR, and NMR), chemical behavior (dediazoniation reactions), and electronic structure calculations (hybridization and π bond order) are all in agreement that the degree of electronic conjugation between the cluster and the Y≡Z substituent is lowest for the 12-vertex closo-borane and highest for the 6-vertex analog.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

Electronic Structure of Hemin in Solution Studied by Resonant X-ray Emission Spectroscopy and Electronic Structure Calculations

2014 ◽  
Vol 118 (33) ◽  
pp. 9938-9943 ◽  
Author(s):  
Kaan Atak ◽  
Ronny Golnak ◽  
Jie Xiao ◽  
Edlira Suljoti ◽  
Mika Pflüger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Emission Spectroscopy ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Structure Calculations

Equiatomic indides REIrIn (RE=La, Pr, Nd, Er–Yb) – Crystal and electronic structure

2017 ◽  
Vol 72 (9) ◽  
pp. 631-638 ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Viktor Hlukhyy ◽  
Sebastian Stein ◽  
Ute Ch. Rodewald ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Electronic Structure Calculations ◽  
Ionic Interactions ◽  
X Ray ◽  
Metallic Bonding ◽  
Structure Calculations ◽  
Crystal And Electronic Structure

AbstractThe equiatomic rare earth iridium indidesREIrIn (RE=La, Pr, Nd, Er–Yb) were synthesized by reaction of the elements in induction or muffle furnaces and were characterized through X-ray powder patterns. The structures of LaIr0.86In1.14, PrIr0.89In1.11, NdIr0.94In1.06, ErIrIn (all ZrNiAl type,P6̅2m), and YbIrIn (TiNiSi type,Pnma) were refined from single crystal X-ray diffractometer data. Refinements of the occupancy parameters revealed small degrees of solid solutions with indium substitution on the iridium sites. Chemical bonding analyses and electronic structure calculations indicate the dominance of metallic bonding in addition to partial ionic interactions between the cations and polyanions, as well as covalent contributions between the indium and iridium atoms.

High solid-state luminescence in propeller-shaped AIE-active pyridine–ketoiminate–boron complexes

2015 ◽  
Vol 13 (20) ◽  
pp. 5775-5782 ◽  
Author(s):  
Yanping Wu ◽  
Zhenyu Li ◽  
Qingsong Liu ◽  
Xiaoqing Wang ◽  
Hui Yan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Quantum Yield ◽  
Stokes Shift ◽  
Electronic Structure Calculations ◽  
High Quantum Yield ◽  
X Ray ◽  
Boron Complexes ◽  
Structure Calculations ◽  
State Luminescence

Two pyridine-ketoiminate-based organoboron complexes were demonstrated to possess aggregation-induced emission, large Stokes shift and high quantum yield in the solid-state, which were rationalized through X-ray crystal analysis and electronic structure calculations.

The ground state of the antiferromagnetic semiconductor YBa2Cu3O6: electronic structure calculations and analysis of X-ray spectra

1990 ◽  
Vol 10 (1-2) ◽  
pp. 34-38 ◽  
Author(s):  
M.A. Korotin ◽  
V.I. Anisimov ◽  
S.M. Butorin ◽  
V.R. Galakhov ◽  
E.Z. Kurmaev
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Structure Calculations
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