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.

scholarly journals The FT-IR, FT-Raman,1H and13C NMR study on molecular structure of sodium(I), calcium(II), lanthanum(III) and thorium(IV) cinnamates

2010 ◽  
Vol 24 (3-4) ◽  
pp. 277-281 ◽  
Author(s):  
M. Kalinowska ◽  
W. Lewandowski ◽  
R. Swislocka ◽  
E. Regulska
Keyword(s):  
Molecular Structure ◽  
Nuclear Magnetic Resonance ◽  
Electronic Structure ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
1H And13c Nmr ◽  
Nmr Study ◽  
Ft Ir ◽  
C Nmr ◽  
Ft Raman

In this work the effect of sodium(I), calcium(II), lanthanum(III) and thorium(IV) ions on the electronic structure of cinnamic acid (phenylacrylic acid) was studied. In this research: infrared (FT-IR), Raman (FT-Raman), nuclear magnetic resonance (1H,13C NMR) were used. In the series of Na(I)→ Ca(II)→ La(III)→ Th(IV) cinnamates: (1) systematic shifts of several bands in the FT-IR and FT-Raman spectra, and (2) regular chemical shifts of protons1H and13C nuclei were observed.

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, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt

2012 ◽  
Vol 27 ◽  
pp. 307-313 ◽  
Author(s):  
M. Samsonowicz ◽  
E. Regulska ◽  
W. Lewandowski
Keyword(s):  
Sodium Salt ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Population Analysis ◽  
Phenoxyacetic Acid ◽  
Geometrical Structures ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Ft Ir

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++ 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 and NMR spectra were obtained. The calculated parameters were compared with experimental characteristics of these molecules.

29Si (and 13C) NMR spectra of modified silatranyl derivatives of some monosaccharides

1984 ◽  
Vol 49 (12) ◽  
pp. 2897-2902 ◽  
Author(s):  
Jan Schraml ◽  
Aleksandr Mikhailovich Krapivin ◽  
Aleksandr Petrovich Luzin ◽  
Vladimir Mikhailovich Kilesso ◽  
Vadim Aleksandrovich Pestunovich
Keyword(s):  
Molecular Structure ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Distinct Advantage ◽  
13C Nmr Spectra ◽  
Limited Data ◽  
Structural Sensitivity ◽  
Trimethylsilyl Derivatives ◽  
Derivatives Of ◽  
C Nmr

29Si (and 13C) NMR chemical shifts are reported for several 2-carba-3-oxahomosilatranyl (3,9,10-trioxa-6-aza-1-silabicyclo[3.3.4]dodecane-1-yl) and silatranyl (2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane-1-yl) derivatives of some monosaccharides and other alcohols. The limited data suggest somewhat larger sensitivity of the silicon chemical shifts to molecular structure in 2-carba-3-oxahomosilatranyl derivatives than in silatranyl derivatives. In comparison with trimethylsilyl derivatives homosilatranyl derivatives show lower structural sensitivity of the silicon chemical shift. In some cases, however, larger stability of the silatranyl or 2-carba-3-oxahomosilatranyl derivatives than that of trimethylsilyl derivatives might be a distinct advantage.

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.

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