Synthesis of [F3SNXeF][AsF6] and Structural Study by Multi-NMR and Raman Spectroscopy, Electronic Structure Calculations, and X-Ray Crystallography.

ChemInform ◽  
2007 ◽  
Vol 38 (21) ◽  
Author(s):  
Gregory L. Smith ◽  
Helene P. A. Mercier ◽  
Gary J. Schrobilgen
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Structural Study ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Structure Calculations

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
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