N. Surendra Babu

Computational Studies for Oxidation Reduction Reactions of Cinnoline - 4(1H)-One, in Aqueous Phase by Density Functional Theory

N. Surendra Babu · Current Journal of Applied Science and Technology · 2013

The reduction and oxidation reactions of Cinnolin-4(1H)-one were studied in terms of reduction and oxidation potentials in aqueous phase. Geometry optimizations were performed at the 6-311++G (d, p) level by using the B3LYP functional theory. Cinnolin-4(1H)-one (I) has lower redu...

Open access Research Article 10.9734/BJAST/2014/4232

Theoretical Study of Stability, Tautomerism, Equilibrium Constants (pKT) of 2-Thiouracil in Gas Phase and Different Solvents (Water and Acetonitrile) by the Density Functional Theory Method

N. Surendra Babu · Chemical Science International Journal · 2013

A density functional theory (DFT) calculations were carried out to investigate the relative energies, equilibrium constants and dipole moments of 2-thiouracil in the gas phase and in solutions with different polarities. Solvent effects were examined by means of the self-consisten...

Open access Research Article 10.9734/ACSJ/2013/2905