About: Computational Study of Pharmacophores: β-Sultams

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Attributs	Valeurs
type	work Article
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_43/w
Subject	A: Molecular Structure, Quantum Chemistry,General Theory Article
Title	Computational Study of Pharmacophores: β-Sultams
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_43/101021jp805024y/m/web http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_43/101021jp805024y/m/print
related by	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_43/101021jp805024y/authorship/1 http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_43/101021jp805024y/authorship/2 http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_43/101021jp805024y/authorship/3
Author	Novak Igor Abu-Izneid Tareq Barwick Mathew
Abstract	The strain and resonance energies in β-sultam derivatives have been calculated by using a high-level ab initio method (G3/B3LYP) in order to resolve the question of the principal driving force affecting solvolysis of these new antibiotics. We found that only the combined effect of stabilizing (via amide or sulfonamide resonance interactions) and destabilizing (ring strain) influences can account for the observed rates of solvolysis in β-lactams and β-sultams.
Alternative Title	Computational Study of β-Sultam Pharmacophores
is part of this journal	The Journal of Physical Chemistry A

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