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.

scholarly journals Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates

2012 ◽  
Vol 27 ◽  
pp. 321-328
Author(s):  
E. Regulska ◽  
M. Samsonowicz ◽  
R. Świsłocka ◽  
W. Lewandowski
Keyword(s):  
Alkali Metal ◽  
Alkali Metals ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Population Analysis ◽  
Experimental Studies ◽  
Metal Salts ◽  
Phenoxyacetic Acid ◽  
Alkali Metal Salts ◽  
Geometrical Structures

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.

scholarly journals Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid

2019 ◽  
Vol 38 (2) ◽  
pp. 253
Author(s):  
Balamurugan Natarajan
Keyword(s):  
Chemical Shifts ◽  
Population Analysis ◽  
Visible Spectrum ◽  
Basis Set ◽  
Mulliken Population ◽  
B3lyp Method ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Uv Visible ◽  
Molecular Structure Investigation

In this study, the FTIR, FT-Raman and UV-visible Spectra of furosemide molecule, C12H11ClN2O5S (with named, 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid), were recorded experimentally and theoretically. The optimized geometrical structure, harmonic vibration frequencies, and chemical shifts were computed using a hybrid-DFT (B3LYP) method and 6-31G(d,p) as the basis set. The complete assignments of fundamental vibrations were performed on the basis of the experimental results and Total Energy Distribution (TED) of the vibrational modes. The first order hyperpolarizability and relative properties of furosemide were calculated. The UV-Visible spectrum of the compound was recorded in the range 200–400 nm and the electronic properties, such as HOMO and LUMO energies, were determined by Time-Dependent DFT approach. Furthermore, Mulliken population analysis and thermodynamic properties were performed using B3LYP/6-31G(d,p) level for the furosemide compound.

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 Molecular Structure and Quantum Chemical Calculations of 2, 4-difluoroanisole

2020 ◽  
Vol 8 (4S4) ◽  
pp. 125-130
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Vibrational Analysis ◽  
1H And 13C Nmr ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Homo Lumo ◽  
Orbital Analysis ◽  
Ft Raman

FTIR / FT-Raman spectra in the regions 4000-400 cm-1 /3500-50 cm-1 are utilized for studying the molecular vibrations of 2,4-difluoroanisole (DFA). The optimized molecular structure and vibrational analysis of the DFA were estimated with the experimental as well as quantum chemical studies from ab initio and DFT calculations. The chemical shifts of 1H and 13C NMR were calculated. In addition, the thermodynamic and important electronic properties like HOMO-LUMO, NPA charge analyses have been examined. With the aid of NBO (Natural Bond Orbital) analysis, inter and intra molecular interactions are also illustrated.

Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate

2009 ◽  
Vol 40 (9) ◽  
pp. 1121-1126 ◽  
Author(s):  
M. Snehalatha ◽  
C. Ravikumar ◽  
I. Hubert Joe ◽  
V. S. Jayakumar
Keyword(s):  
Sodium Salt ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

FT-IR, FT-Raman, UV-Vis Spectra and Quantum Chemical Studies on Aspartame

2014 ◽  
Vol 1 (1) ◽  
pp. 18-29
Author(s):  
Gunasekaran S ◽  
Rajesh P ◽  
Gnanasambandan T ◽  
Manikandan A ◽  
Seshadri S
Keyword(s):  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Ft Ir ◽  
Ft Raman

1H NMR spectra of some chloro-alkenes

1981 ◽  
Vol 46 (11) ◽  
pp. 2924-2934
Author(s):  
Seán Cawley ◽  
Jan Schraml ◽  
Petr Svoboda ◽  
Robert Ponec ◽  
Václav Chvalovský
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Coupling Constants ◽  
The Other ◽  
Dominant Factor ◽  
Proton Proton ◽  
Electric Field Effects ◽  
H Nmr ◽  
Proton Coupling

1H NMR spectra and electric dipole moments of a series of propene derivatives, (CH3)3-nCln.CCH=CH2 (n = 0-3), were measured and the spectra analyzed. Discrepancies in literature data on compounds with n = 0 and 3 are probably due to systematic spectrometer errors. Vinylic proton chemical shifts are found to vary linearly with n in the direction expected on the electronegativity ground (the variations with n occurs in the order HA > HB ≥ HC). Calculations show that even with the extreme reported values of C-C and C-Cl bond magnetic anisotropies, the shift variations with n cannot be accounted for by magnetic anisotropy effects of a freely rotating (CH3)3-nClnC group. Similar calculations rule out electric field effects as the dominant factor. On the other hand, the electron charge distribution, as obtained from CNDO/2 calculations, including d-orbitals and employing Del Bene-Jaffé parametrization, is linearly related to the vinylic proton shifts. This finding supports the earlier interpretation of NMR spectra of vinylsilanes in terms of back-bonding. The vinyl proton-proton coupling constants decrease with increasing n, the changes being larger in the constants which couple proton A (cis) to the other two.

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