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Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt
Joint Authors
Samsonowicz, M.
Regulska, E.
Lewandowski, W.
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-07-11
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
FT-IR, Raman, and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed.
Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++G** method.
The atomic charges were calculated by Mulliken, NPA (natural population analysis), APT (atomic polar tensor), MK (Merz-Singh-Kollman method), and ChelpG (charges from electrostatic potentials using grid-based method) methods.
Geometric as well as magnetic aromaticity indices, dipole moments, and energies were also calculated.
The theoretical wavenumbers and intensities of IR spectra as well as chemical shifts in H1 and C13 NMR spectra were obtained.
The calculated parameters were compared with experimental characteristics of these molecules.
American Psychological Association (APA)
Samsonowicz, M.& Regulska, E.& Lewandowski, W.. 2012. Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt. Journal of Spectroscopy،Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-998754
Modern Language Association (MLA)
Samsonowicz, M.…[et al.]. Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt. Journal of Spectroscopy No. 2012 (2012), pp.1-7.
https://search.emarefa.net/detail/BIM-998754
American Medical Association (AMA)
Samsonowicz, M.& Regulska, E.& Lewandowski, W.. Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt. Journal of Spectroscopy. 2012. Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-998754
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-998754