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Boletín de la Sociedad Chilena de Química

versão impressa ISSN 0366-1644

Resumo

BRAVO, HÉCTOR R; CLAVIJO, R. ERNESTO  e  WEISS-LOPEZ, BORIS E. FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY. Bol. Soc. Chil. Quím. [online]. 2001, vol.46, n.3, pp.257-260. ISSN 0366-1644.  http://dx.doi.org/10.4067/S0366-16442001000300004.

HOMO and LUMO energies from a 6-31G** full geometry optimization of a series of 7 cyclic hydroxamic acid derivatives were calculated. According to the LUMO energy, the molecules can be classified as hard electrophiles (ELUMO>3.0 eV) and soft electrophiles (ELUMO<2.5 eV). In general, hard electrophiles show a more important biological activity, suggesting that the active site of the biomolecule could be a hard nucleophile. This interpretation is in agreement with the electrophilic character of the hydroxamic function, as suggested by the C=O and O-H stretching frequency of vibration

Palavras-chave : Hydroxamic acids; frontier orbitals; IR frequencies; antimicrobial activity.

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