• Numbury surendra babu
• A.Swaroopa Rani

In the present research article, were determined optimized geometries, relative energies, thermodynamic properties, equilibrium constants of 2-amino-1,3benzothiazole tautomers substituted electron donor and electron acceptor at various positions by utilized Hartree – Fock (HF) and density functional theory (DFT)/B3LYP strategies with various 6-311 basis set. The stability order of amine and imine frames with – CN substitution was found to be: ABTC7>ABTC4>ABTC5>ABTC6; IBTC7> IBTC5> IBTC6> IBTC4; ABTC5> ABTC7> ABTC4> ABTC6 and IBTC7> IBTC5> IBTC6> IBTC4 at HF and DFT methods respectively. Global descriptors such as ionization energy (I), electron affinity (EA), molecular hardness (η), chemical potential (μ), electrophilicity (ω), and frontier molecular energy gaps (ΔEg) were determined and used to identify the differences in the reactivity of tautomers. From the estimations of ɳ, μ and ω recommended that amine structure tautomers are all the more vivaciously steady and less receptive. The imine tautomers are having high electrophilicity record (ω) values than amine tautomers, so the imine tautomers are a decent electrophile and amine tautomers are great nucleophile in gas phase.

2-amino-1,3benzothiazole tautomers, HF and DFT methods, Molecular descriptors

"Computational studies for effect of electron donor and acceptor groups on 2-amino-1, 3-benzothiazole tautomers by Hartree – Fock (HF) and Density Functional Theory (DFT)", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 2, page no.743-755, February-2019, Available :http://www.jetir.org/papers/JETIR1902896.pdf

"Computational studies for effect of electron donor and acceptor groups on 2-amino-1, 3-benzothiazole tautomers by Hartree – Fock (HF) and Density Functional Theory (DFT)", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 2, page no. pp743-755, February-2019, Available at : http://www.jetir.org/papers/JETIR1902896.pdf