scholarly journals The effect of alkali metal ions on the electronic structure ofp-anisic acid1

2010 ◽  
Vol 24 (5) ◽  
pp. 449-459 ◽  
Author(s):  
M. Kalinowska ◽  
R. Świsłocka ◽  
E. Regulska ◽  
W. Lewandowski
Keyword(s):  
Metal Ions ◽  
Nmr Spectra ◽  
Alkali Metal Ions ◽  
Electronic Charge ◽  
Sodium Potassium ◽  
Electronic Charge Distribution ◽  
Anisic Acid ◽  
Ft Ir ◽  
C Nmr ◽  
Ft Raman

FT-IR (in solid state and solution), FT-Raman, UV and1H,13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesiump-methoxybenzoates (p-anisates) were registered, assigned and analyzed. The structures of anisic acid and Li, Na and Kp-anisates were optimised at the B3LYP/6-311++G** level. The IR spectra and NPA, ChelpG and MK atomic charges were calculated. The effect of metal ions on the electronic charge distribution in ligand was discussed.

scholarly journals Spectroscopic (FT-IR, FT-Raman,1H and13C NMR) and theoretical studies ofp-coumaric acid and alkali metalp-coumarates

2012 ◽  
Vol 27 (1) ◽  
pp. 35-48 ◽  
Author(s):  
Renata Swislocka ◽  
Malgorzata Kowczyk-Sadowy ◽  
Monika Kalinowska ◽  
Wlodzimierz Lewandowski
Keyword(s):  
Nmr Spectra ◽  
Biochemical Properties ◽  
Electronic Charge ◽  
Coumaric Acid ◽  
1H And13c Nmr ◽  
Sodium Potassium ◽  
Ft Ir ◽  
Precise Interpretation ◽  
C Nmr ◽  
Ft Raman

The evaluation of the electronic charge distribution in metal complexes enables more precise interpretation of mechanism by which particular metal ions affect biochemical properties of ligands [J. Inorg. Biochem. 99 (2005), 1407–1423, J. Mol. Struct. 919 (2009), 284–289]. In this paper we investigated the influence of alkali metal cations (lithium, sodium, potassium, rubidium and cesium) on the electronic structure ofp-coumaric acid (p-CA). It allowed to observe the systematic changes in the spectra of investigated complexes depending on the position of the element in the periodic table.p-Coumaric acid is a derivative of cinnamic acid that occurs in several plant species. Li, Na, K, Rb and Csp-coumarates were synthesized and the experimental and theoretical FT-IR, FT-Raman,1H and13C NMR spectra ofp-coumaric acid and its salts were registered and analyzed. The structures, atomic charges, infrared and NMR spectra ofp-coumaric acid and Li, Na, K salts were calculated by B3LYP/6-311++G**method.

scholarly journals Comparison of molecular structure of alkali metal ortho substituted benzoates

2010 ◽  
Vol 24 (3-4) ◽  
pp. 439-443 ◽  
Author(s):  
R. Świsłocka
Keyword(s):  
Molecular Structure ◽  
Alkali Metal ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Ortho Position ◽  
Geometrical Structures ◽  
Ft Ir ◽  
Ir And Raman ◽  
C Nmr ◽  
Ft Raman

The influence of the amino-, nitro-, methoxy-, hydroxy- and chloro-substituents in the ortho position towards the carboxylic group as well as alkali metal on molecular structure of benzoates was estimated. Optimized geometrical structures were calculated by B3LYP/6-311++G** method. Experimental FT-IR, FT-Raman and NMR spectra of the title compounds were recorded and analyzed. Data of chemical shifts in1H and13C NMR as well as wavenumbers and intensities in IR and Raman spectra of studied benzoate derivatives were analyzed in comparison with benzoic acid and with alkali metal benzoates.

Thermo-mechanical and surface properties of POSS reinforced structurally different diamine cured epoxy nanocomposites

RSC Advances ◽  
2014 ◽  
Vol 4 (85) ◽  
pp. 45433-45441 ◽  
Author(s):  
K. Sethuraman ◽  
P. Prabunathan ◽  
M. Alagar
Keyword(s):  
Bisphenol A ◽  
Surface Properties ◽  
Nmr Spectra ◽  
Epoxy Nanocomposites ◽  
H Nmr ◽  
Ft Ir ◽  
C Nmr

In the present study three structurally different diamines namely bisphenol-A based ether diamine, octane diol based ether diamine, and capron based diamine were synthesized and characterized using FT-IR, 1H-NMR and 13C-NMR spectra.

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