Effect of the medium on the electronic structures of the anthranilic acid conformers : a theoretical study
Author
Source
Issue
Vol. 6, Issue 1 (31 Mar. 2011), pp.33-49, 17 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2011-03-31
Country of Publication
Jordan
No. of Pages
17
Main Subjects
Topics
Abstract EN
As a fundamental point of view, the effect of the medium on the electronic structure of related conformers when switching among different types of H-bonds has not received any considerable attention.
To investigate this point, conformers of anthracitic acid were adopted as model structures.
The solvent effect was examined using the polarizable continuum model (PCM) and six media; gas phase, benzene, 1, 2-dichloroethane, acetone, dimethyl sulfoxide, and water.
The results illustrate that the type of the H-bond can be a critical factor in controlling response of conformers to the medium.
This conclusion was reached after analyzing the relative energies, the individual stabilization energies, the dipole moments, the charge delocalization energies, the atomic charges, and the frontier orbitals.
From a fundamental point of view and to best of our knowledge, this is the first study in the literature that addressed this issue and therefore considered a new addition to the H-bond theory.
American Psychological Association (APA)
Irshaidat, Tariq. 2011. Effect of the medium on the electronic structures of the anthranilic acid conformers : a theoretical study. Jordan Journal of Chemistry،Vol. 6, no. 1, pp.33-49.
https://search.emarefa.net/detail/BIM-264566
Modern Language Association (MLA)
Irshaidat, Tariq. Effect of the medium on the electronic structures of the anthranilic acid conformers : a theoretical study. Jordan Journal of Chemistry Vol. 6, no. 1 (Mar. 2011), pp.33-49.
https://search.emarefa.net/detail/BIM-264566
American Medical Association (AMA)
Irshaidat, Tariq. Effect of the medium on the electronic structures of the anthranilic acid conformers : a theoretical study. Jordan Journal of Chemistry. 2011. Vol. 6, no. 1, pp.33-49.
https://search.emarefa.net/detail/BIM-264566
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 49
Record ID
BIM-264566