scholarly journals Density Functional Theory (DFT) as a Powerful Tool for Designing Corrosion Inhibitors in Aqueous Phase

2018 ◽  
Author(s):  
Dakeshwar Kumar Verma
Keyword(s):  
Density Functional Theory ◽  
Aqueous Phase ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Functional Theory

scholarly journals Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor

2021 ◽  
pp. 67-67
Author(s):  
Erdem Ergan ◽  
Nurullah Seker ◽  
Begum Akbas ◽  
Esvet Akbas
Keyword(s):  
Density Functional Theory ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
The Other ◽  
Pyrimidine Derivatives ◽  
Functional Theory ◽  
Comprehensive Strategy ◽  
Ft Ir

In this work, we wanted to define a general and comprehensive strategy for the synthesis of tetrazolo[1,5-a]pyrimidine derivatives. For this purpose, we obtained new tetrazolo[1,5-a]pyrimidine molecules via the mercury-promoted desulfurization reaction, including hydrolysis, cyclizations, and eliminations. All of the molecules were characterized by FT-IR, 1H NMR, 13C NMR, and elemental analysis. On the other hand, the potentials of compounds as corrosion inhibitors were calculated at B3LYP / 6-31G (d, p) level via density functional theory (DFT).

Sign in / Sign up

Export Citation Format

Share Document