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AM1 Conformational analysis of the (3S,5R,6R)-6-acetylamidopenicillanic acid

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

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

Editorial: Rev. Roum. Chim., 52(8-9), p.859-867 , 2007.

Rezumat:

Using the AM1 semiempirical MO method a conformational search study was performed for the conformers of the
(3S,5R,6R)-6-acetylamidopenicillanic acid. The AM1 method gives 8 distinct conformers. The difference between the
heat of formation of the minimum energy conformer and the one of the highest energy conformer is of 7.12 kcal/mol.
The AM1 calculated bond lengths and angles for the minimum energy conformer are close to the experimentally
determined values. The steric and electronic properties of the AM1 conformers are influenced by the orientation of the
substituent attached to the amidic group bound at the lactamic ring.

Cuvinte cheie: Analiza conformationala,AM1 // Conformational analysis. AM1