COMPUTATIONAL STUDY ON THE ELECTRONIC STRUCTURE OF PHENETHICILLIN-LACTIM ZWITTERIONS BY AUSTIN MODEL-1 (AM1) METHOD
P. Kavitha Reddy, S. Srinivas and B. Rajeshwar Rao*
ABSTRACT
The geometry, conformation and electronic structure of phenethicillinlactim
and its zwitterions have been optimized and calculated by semiempirical
molecular orbital method (AM1), which includes
experimental parameters and extensive simplification of the
Schrodinger’s equation (HΨ=EΨ) for calculation of various properties
in the gas phase. The mechanism of formation of zwitterions has been
studied. At this instant, 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 performed
and discussed. The conformational changes and electronic properties
have also been discussed for stable conformations.
Keywords: Phenethicillin-lactim, zwitterions, HOMO, LUMO, frontier molecular orbitals.
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