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PM3 CONFORMATIONAL ANALYSIS OF THE (3R,5R,6R)-6- ACETYLAMIDOPENICILLANIC ACID. II.ELECTRONIC PROPERTIES
Abstract:
A conformational analysis with the semiempirical PM3 method was performed for (3R,5R,6R)-6-acetylamidopenicillanic acid. 92 distinct conformers were found within 12.14 kcal/mol. Dependence of some electronic properties of these conformers (HOMO and LUMO energies, dipole moment, νmin minimum vibration energy, maximum vibration energy νMAX.) with respect to some geometric 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 cycle noted with a, b, c.

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