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PM3 Conformational analysis of the (3S,5R,6R) acetylamidopenicillanic acid.2.Electronic properties

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: M.Schulz,M.Mracec,E.Sisu,M.Mracec

Editorial: Rev. Roum. Chim., 55(4), p.239-247, 2010.

Rezumat:

A conformational analysis with the semiempirical PM3 method was performed for the (3S,5R,6R)-6-acetylamidopenicillanic acid. 47
distinct conformers were found within 11.36 kcal/mol. Dependence of some electronic properties of these conformers (HOMO and
LUMO energies, dipole moment, νmin frequence of the minimum vibration, νMAX frequence of the maximum vibration, zero point
vibration energy (ZPVE) and charge densities on atoms S1, N4, N14, O8, O12, O13 and O17) with respect to some geometrical
characteristics (pseudochirality of the N14 atom, the syn-anti arrangement of the O17 and H28 atoms of the amidic group and the
three puckering classes of the thyazolidinic ring (noted with a, b, c)) is discussed.

Cuvinte cheie: conformational analysis,PM3,(3S,5R,6R)-6-acetylamidopenicillanic acid