FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
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 (E LUMO>3.0 eV) and soft electrophiles (E LUMO<2.5 eV). In general, hard ele...
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| Auteurs principaux: | , , |
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| Langue: | English |
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Sociedad Chilena de Química
2001
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| Accès en ligne: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000300004 |
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| Résumé: | 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 (E LUMO>3.0 eV) and soft electrophiles (E LUMO<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 |
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