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Conformational Analysis with AM1 Method of the (3S,5S,6S)-6-Acetylamidopenicillanic Acid. Electronic Properties
Abstract:
A conformational analysis with the semiempirical AM1 method was performed for (3S,5S,6S)-6-acetylamidopenicillanic acid. 13 distinct conformers were found within 6.66 kcal/mol. Dependence of some electronic properties of these conformers (HOMO and LUMO energies, dipole moment, νmin minimum vibration energy, maximum vibration energy νMAX., zero point vibration energy (ZPVE) and charge densities on atoms S1, N4, N14, O8, O12, O13 and O17) 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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