A theoretical study of the geometrical structures of the hydrazones and their protonated complexes

1979 ◽  
Vol 28 (7) ◽  
pp. 1404-1408
Author(s):  
V. V. Zverev ◽  
Z. G. Bazhanova ◽  
L. V. Ermolaeva
Keyword(s):  
Theoretical Study ◽  
Geometrical Structures ◽  
Protonated Complexes

scholarly journals Theoretical Study to Predict the Ability to Use Different Organic Substituents as Carrier Linkages for Diclofenac

2021 ◽  
Vol 33 (9) ◽  
pp. 2105-2118
Author(s):  
Rehab Majed Kubba ◽  
Aisha Muthana Shanshal
Keyword(s):  
Physical Properties ◽  
Theoretical Study ◽  
Reaction Path ◽  
Activation Energies ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Geometrical Structures ◽  
Program Comparison ◽  
Total Energies ◽  
Sodium And Potassium

The research includes unrestricted (UDFT) and (UPM3) quantum mechanical calculations for studying the reaction path of bonds rupture energies of (O-R) and (C-OAr) in twelve diclofenac derivatives containing different substituted organic groups. All the calculations were performed at the optimize geometries in vacuum phase by using Gaussian 09 program. Comparison was done between the studied diclofenac derivatives and the standard ionic diclofenac of sodium and potassium included geometrical structures, physical properties, total energies of the reactants and products, activation energies and transition states. The results showed that some substituted organic groups could be used to form good carrier bonds for the acidic drug diclofenac, while others were less efficient depending on the nature of the substituted carrier, and that there is a preference for carriers of the type (–R) over the carriers of the type (–Ar).

Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study

1987 ◽  
Vol 84 ◽  
pp. 799-803 ◽  
Author(s):  
Vincenzo Barone ◽  
Francesco Lelj ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Theoretical Study
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