X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA

2009 ◽  
Vol 113 (17) ◽  
pp. 5803-5808 ◽  
Author(s):  
Ali Hussain Reshak ◽  
R. Khenata ◽  
I. V. Kityk ◽  
K. J. Plucinski ◽  
S. Auluck
Small ◽  
2021 ◽  
pp. 2005162
Author(s):  
Ziyi Chen ◽  
Andrew G. Walsh ◽  
Xiao Wei ◽  
Manzhou Zhu ◽  
Peng Zhang

2017 ◽  
Vol 46 (37) ◽  
pp. 12500-12506 ◽  
Author(s):  
A. Poma ◽  
A. Forni ◽  
C. Baldoli ◽  
P. R. Mussini ◽  
A. Bossi

Unexpected cis/trans isomerism in a bis-cyclometalated Pt(ii) complex is investigated by NMR, X-ray diffraction, optical, electrochemical and computational methods and rationalized.


Synlett ◽  
2018 ◽  
Vol 30 (01) ◽  
pp. 54-58 ◽  
Author(s):  
Timothy Swager ◽  
Cagatay Dengiz ◽  
You-Chi Wu

We report the synthesis and characterization of iptycene–naphthazarin dyes by using a sequential Diels–Alder approach. The tautomerization of naphthazarin was used as the key step in the synthesis, with structures confirmed by single-crystal X-ray and NMR analysis. The systematic trends in electronic properties were investigated by UV/Vis spectroscopy. BF2 complexes of the dyes were prepared by reaction with BF3·OEt2 in CH2Cl2.


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