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.
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