Syntheses, structures, properties and DFT study of hybrid inorganic–organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates

2014 ◽  
Vol 43 (4) ◽  
pp. 1906-1916 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Nahid Lotfian ◽  
Alireza Salimi ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Dft Study ◽  
Keggin Type

Tris(organotin)tungstogermanate, a Sandwich Organometallic Derivative of a Keggin-Type Polyoxometalate: Synthesis and DFT Study

2013 ◽  
Vol 2013 (10-11) ◽  
pp. 1713-1719 ◽  
Author(s):  
Huizhang Liu ◽  
Nuno A. G. Bandeira ◽  
Vitor Félix ◽  
Maria José Calhorda
Keyword(s):  
Dft Study ◽  
Organometallic Derivative ◽  
Keggin Type

DFT Study of α-Keggin-type Iso-polyoxotungstate Anions [HnW12O40](8–n)– (n =1–4): Can [H4W12O40]4– Exist?

2021 ◽  
Author(s):  
Kazuo Eda ◽  
Masahiko Akune ◽  
Chie Yasuma ◽  
Hiroki Hotta ◽  
Toshiyuki Osakai ◽  
...  
Keyword(s):  
Dft Study ◽  
Keggin Type

scholarly journals DFT study of α-Keggin, lacunary Keggin, and ironII–VI substituted Keggin polyoxometalates: the effect of oxidation state and axial ligand on geometry, electronic structures and oxygen transfer

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33718-33730
Author(s):  
Soheila Mir ◽  
Bahram Yadollahi ◽  
Reza Omidyan ◽  
Gholamhasan Azimi
Keyword(s):  
Electronic Structure ◽  
Oxidation State ◽  
Ir Spectrum ◽  
Electronic Structures ◽  
Oxygen Transfer ◽  
Nbo Analysis ◽  
Axial Ligand ◽  
Dft Study ◽  
Keggin Type

Herein, the geometry, electronic structure, Fe–ligand bonding nature and simulated IR spectrum of α-Keggin, lacunary Keggin and iron(ii–vi)-substituted Keggin type polyoxometalates have been studied using the DFT/OPTX-PBE method and NBO analysis.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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