Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorinated phthalocyanines

2018 ◽  
Vol 42 (5) ◽  
pp. 3465-3472 ◽  
Author(s):  
Agnes Lincy Arokiyanathan ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Theoretical Study ◽  
Molecular Properties ◽  
Dft Studies ◽  
Metal Doped

This investigation reports the molecular properties of metal (M = Mg, Sc, Cu, Zn) doped-fluorinated phthalocyanines (M-FPcs) and their ability to separate and capture CO2 in the presence of H2O using DFT studies.

scholarly journals Synthesis, molecular properties and DFT studies of new phosphoramidates as potential urease inhibitors

2014 ◽  
Vol 23 (12) ◽  
pp. 5174-5187 ◽  
Author(s):  
Fabricio M. Oliveira ◽  
Luiz C. A. Barbosa ◽  
Antônio J. Demuner ◽  
Célia R. A. Maltha ◽  
Silvana R. Pereira ◽  
...  
Keyword(s):  
Molecular Properties ◽  
Urease Inhibitors ◽  
Dft Studies

Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid

2005 ◽  
Vol 244 (1-4) ◽  
pp. 195-198 ◽  
Author(s):  
Govindasamy Agalya ◽  
Chen Lv ◽  
Xiaojing Wang ◽  
Michihisa Koyama ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Molecular Properties
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