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Abstract

REVIEW ON COMPUTATIONAL STUDY IN THE PROTONATION OF PHENETHICILLIN-TAUTOMERS BY USING AUSTIN MODEL-1 (AM1) METHOD

Dr. Bojja Rajeshwar Rao*

ABSTRACT

The optimized electronic structure of phenethicillin tautomers and its mono-protonated, di-protonated and anion in the gas phase by semimpirical molecular orbital AM1 method have been reported. In this review, the protonation of phenethicillin tautomers in terms of geometry, conformation, the heats of formation (ΔHf o), dipole moment (μ), ionization potential (IP), full atomic charges and energies of frontier molecular orbitals (EHOMO and ELUMO) have been discussed.

Keywords: AM1, tautomerism, protonation, phenethicillin, induction effect, frontier molecular orbital.


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