Abstract

A CRITICAL REVIEW ON COMPUTATIONAL STUDY OF ZWITTERIONS IN CEPHAPIRIN TAUTOMERS BY AUSTIN MODEL- 1 (AM1) METHOD

Dr. Pingili Kavitha Reddy and Dr. Bojja Rajeshwar Rao*

ABSTRACT

The geometry, conformation and electronic structure of zwitterions in cephapirin tautomers have been reported in the gas phase by semiempirical molecular orbital AM1 method. In this connection, a critical review on zwitterions of cephapirin tautomers has been discussed in terms of the heats of formation (ΔHf o), dipole moment (μ), ionization potential (IP), full atomic charges and energies of frontier molecular orbitals (EHOMO and ELUMO).

Keywords: AM1, lactam, lactim, enol, tautomerism, cephapirin, zwitterions, induction effect, frontier molecular orbital.