Stereoelectronic properties and activity of some imidazolinone herbicides: A computational approach

R. Galeazzi; C. Marucchini; M. Orena; C. Zadra

doi:10.1016/j.theochem.2003.08.134

Stereoelectronic properties and activity of some imidazolinone herbicides: A computational approach

R. Galeazzi, C. Marucchini, M. Orena, C. Zadra

Istituto Nazionale di Riposo e Cura per Anziani V.E. II

Research output: Contribution to journal › Article › peer-review

Abstract

Significant quantum chemical descriptors [net atomic charges, nucleophilic and electrophilic frontier electronic density, HOMO-LUMO energy gap and molecular electrostatic potential] were derived for a series of imidazolinone herbicides, 1a-i, which are effective as inhibitors of acetohydroxyacid synthase; their stereoelectronic properties were correlated with the biological activity and a 3D-QSAR Receptor Surface Model of the inhibition site was developed.

Original language	English
Pages (from-to)	191-200
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	640
DOIs	https://doi.org/10.1016/j.theochem.2003.08.134
Publication status	Published - Nov 17 2003

Keywords

Computational investigation
Imidazolinone herbcides
Receptor Surface Model
Stereoelctronic properties

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Computational Theory and Mathematics
Atomic and Molecular Physics, and Optics

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10.1016/j.theochem.2003.08.134

Cite this

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abstract = "Significant quantum chemical descriptors [net atomic charges, nucleophilic and electrophilic frontier electronic density, HOMO-LUMO energy gap and molecular electrostatic potential] were derived for a series of imidazolinone herbicides, 1a-i, which are effective as inhibitors of acetohydroxyacid synthase; their stereoelectronic properties were correlated with the biological activity and a 3D-QSAR Receptor Surface Model of the inhibition site was developed.",

keywords = "Computational investigation, Imidazolinone herbcides, Receptor Surface Model, Stereoelctronic properties",

author = "R. Galeazzi and C. Marucchini and M. Orena and C. Zadra",

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T2 - A computational approach

AU - Galeazzi, R.

AU - Marucchini, C.

AU - Orena, M.

AU - Zadra, C.

PY - 2003/11/17

Y1 - 2003/11/17

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AB - Significant quantum chemical descriptors [net atomic charges, nucleophilic and electrophilic frontier electronic density, HOMO-LUMO energy gap and molecular electrostatic potential] were derived for a series of imidazolinone herbicides, 1a-i, which are effective as inhibitors of acetohydroxyacid synthase; their stereoelectronic properties were correlated with the biological activity and a 3D-QSAR Receptor Surface Model of the inhibition site was developed.

KW - Computational investigation

KW - Imidazolinone herbcides

KW - Receptor Surface Model

KW - Stereoelctronic properties

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

SN - 0166-1280

ER -

Stereoelectronic properties and activity of some imidazolinone herbicides: A computational approach

Abstract

Keywords

ASJC Scopus subject areas

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