FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY

dc.creator	BRAVO,HÉCTOR R
dc.creator	CLAVIJO,R. ERNESTO
dc.creator	WEISS-LÓPEZ,BORIS E
dc.date	2001-09-01
dc.date.accessioned	2019-11-14T12:52:55Z
dc.date.available	2019-11-14T12:52:55Z
dc.identifier	https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000300004
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/115679
dc.description	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
dc.format	text/html
dc.language	en
dc.publisher	Sociedad Chilena de Química
dc.relation	10.4067/S0366-16442001000300004
dc.rights	info:eu-repo/semantics/openAccess
dc.source	Boletín de la Sociedad Chilena de Química v.46 n.3 2001
dc.subject	Hydroxamic acids
dc.subject	frontier orbitals
dc.subject	IR frequencies
dc.subject	antimicrobial activity
dc.title	FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY