Exocyclic push–pull conjugated compounds. Part 1. Theoretical study of the effect of ring size on the structure, electronic properties and rotational barriers of cyclic analogoues of 1,1-diamino-2,2-dicyanoethylene

2000 ◽  
Vol 498 (1-3) ◽  
pp. 201-215 ◽  
Author(s):  
R Benassi ◽  
C Bertarini ◽  
E Kleinpeter ◽  
F Taddei ◽  
S Thomas
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.


2016 ◽  
Vol 49 (29) ◽  
pp. 295301 ◽  
Author(s):  
Haiping Wu ◽  
Yuzhen Liu ◽  
Erjun Kan ◽  
Yanming Ma ◽  
Wenjie Xu ◽  
...  

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.


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