Computational Study of the Stability of Tautomers and equilibrium constants of Cyanuric acid (CA) in Different solvents.
Journal Title: JOURNAL OF ADVANCES IN CHEMISTRY - Year 2015, Vol 11, Issue 2
Abstract
In the present investigation, the tautomeric and equilibrium of Cyanuric acid has been studied using Hartifock (HF) method in the gas phase and different solvents using the PCM model. The relative energies of these tautomers have been calculated at the HF level of theory using 6-311++ G (d,p) basis set. Energetics and relative stabilities of the tautomers were compared and analyzed in both the gaseous and different solvents. The results indicate that the keto tautomer (CA1) is the most stable form in the gas phase and other solvents. The order of stability of isomers was found to be CA1 > CA3> CA11> CA2> CA6> CA10> CA7> CA4> CA5> CA9>CA8. Having the largest dipole moment the CA8 tautomer is expected to have the strongest interaction with polar solvents. The HF method calculated tautomeric equilibrium constants with respect to the most stable tautomer CA1 of Cyanuric acid both in the gas and in different solvents. The of the equilibrium constants calculated starting from the general outline of interconversion.
Authors and Affiliations
Numbury Surendra Babu, Didugu Jayaprakash
Keywords
Related Articles
- EP ID EP652833
- DOI 10.24297/jac.v11i2.6691
- Views 114
- Downloads 0
Synthesis and crystal structure of N1-tosylacetylamidrazone
The condensation of two molar equivalents of N1-tosylhydrazonate 1 with one molar equivalent of 1,2-diaminoethane give birth to amidrazone in good yields. The structure of the synthesized compound was identified by X-ray...
Inhibitive Action of Artemisia Plant Extract on the Copper Corrosion in Phosphoric Acid.
Effect of Artemisia plant Extract (APE) on the copper corrosion as a corrosion inhibitor in an aerated acidic solution of in 2M H3PO4 containing 3.10-1 M NaCl has been investigated using gravimetric and electrochemical t...
A Fuzzy Logic based Privacy Preservation Clustering method for achieving K- Anonymity using EMD in dLink Model
Privacy preservation is the data mining technique which is to be applied on the databases without violating the privacy of individuals. The sensitive attribute can be selected from the numerical data and it can be modifi...
Physicochemical characteristics of shea kernels and kinetics of shea butter press extraction
Morphological study of some non conventional oil seeds are of great interest for the development of some communities. In this investigation, shea kernels from 4 localities in Chad were studied. The sun dried shea kernels...
Synthesis, Spectral Characterization and Antimicrobial Studies of Co(II) Complexes with Tetradentate Schiff bases Derived from Ortho-Phthalaldehyde
A series of cobalt (II) complexes have been synthesized with Schiff bases derived from ortho-phthalaldehyde and various amines in aqueous methanol solution. The newly synthesized Schiff bases and their Co (II) complexes...