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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Autores principales:	BRAVO,HÉCTOR R, CLAVIJO,R. ERNESTO, WEISS-LÓPEZ,BORIS E
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2001
Materias:	Hydroxamic acids frontier orbitals IR frequencies antimicrobial activity
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000300004
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spelling	oai:scielo:S0366-164420010003000042002-02-05FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITYBRAVO,HÉCTOR RCLAVIJO,R. ERNESTOWEISS-LÓPEZ,BORIS E Hydroxamic acids frontier orbitals IR frequencies 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 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 vibrationinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaBoletín de la Sociedad Chilena de Química v.46 n.3 20012001-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000300004en10.4067/S0366-16442001000300004
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Hydroxamic acids frontier orbitals IR frequencies antimicrobial activity
spellingShingle	Hydroxamic acids frontier orbitals IR frequencies antimicrobial activity BRAVO,HÉCTOR R CLAVIJO,R. ERNESTO WEISS-LÓPEZ,BORIS E FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
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
author	BRAVO,HÉCTOR R CLAVIJO,R. ERNESTO WEISS-LÓPEZ,BORIS E
author_facet	BRAVO,HÉCTOR R CLAVIJO,R. ERNESTO WEISS-LÓPEZ,BORIS E
author_sort	BRAVO,HÉCTOR R
title	FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
title_short	FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
title_full	FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
title_fullStr	FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
title_full_unstemmed	FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY
title_sort	frontier orbitals and ir frequencies of cyclic hydroxamic acids related to antimicrobial activity
publisher	Sociedad Chilena de Química
publishDate	2001
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000300004
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FRONTIER ORBITALS AND IR FREQUENCIES OF CYCLIC HYDROXAMIC ACIDS RELATED TO ANTIMICROBIAL ACTIVITY

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