![](/images/graphics-bg.png)
Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates
Joint Authors
Samsonowicz, M.
Regulska, E.
Lewandowski, W.
Świsłocka, R.
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-07-11
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
Optimized geometrical structures of alkali metal phenoxyacetates were obtained using B3LYP/6-311++G** method.
Geometric and magnetic aromaticity indices, dipole moments, and energies were calculated.
Atomic charges on the atoms of phenoxyacetic acid molecule and its alkali metal salts were calculated by Mulliken, APT (atomic polar tensor), NPA (natural population analysis), MK (Merz-Singh-Kollman method), and ChelpG (charges from electrostatic potentials using grid-based method) methods.
The theoretical wavenumbers and intensities of IR as well as chemical shifts in NMR spectra were obtained and compared with experimental data.
The effect of alkali metals on molecular structure of phenoxyacetic acid appears in the shift of selected bands along the series of alkali metal salts.
The correlations between chosen bands and some metal parameters, such as electronegativity, ionization energy, and atomic, and ionic radius, have been noticed.
American Psychological Association (APA)
Regulska, E.& Samsonowicz, M.& Świsłocka, R.& Lewandowski, W.. 2012. Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates. Journal of Spectroscopy،Vol. 2012, no. 2012, pp.1-8.
https://search.emarefa.net/detail/BIM-1029355
Modern Language Association (MLA)
Regulska, E.…[et al.]. Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates. Journal of Spectroscopy No. 2012 (2012), pp.1-8.
https://search.emarefa.net/detail/BIM-1029355
American Medical Association (AMA)
Regulska, E.& Samsonowicz, M.& Świsłocka, R.& Lewandowski, W.. Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates. Journal of Spectroscopy. 2012. Vol. 2012, no. 2012, pp.1-8.
https://search.emarefa.net/detail/BIM-1029355
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1029355