A characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations.

doi:10.1016/j.saa.2011.05.056

Paper

A characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations.

Published Oct 15, 2011 · G. Yıldırım, Y. Zalaoglu, C. Kırılmış

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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Abstract

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The study used density functional theory calculations to identify 2,6-dimethyl-4-nitropyridine N-oxide, which is useful for bonding metallically and intermolecularly, with good agreement with experimental results.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

A characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations.

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References

Density functional theory study on the identification of 3-[(2-morpholinoethylimino)methyl]benzene-1,2-diol.

This study successfully identified 3-[(2-morpholinoethylimino)methyl]benzene-1,2-diol using density functional theory, confirming experimental results and providing insights into transition states and energy band gaps.

Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole.

The ab initio Hartree-Fock and density functional theory methods accurately predict the molecular structures, vibrational frequencies, thermodynamic properties, UV-vis spectra, and atomic charges of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-

Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

The 1H-indene-1,3(2H)-dione derivative is more reactive and polar than the 2,3-dihydro-1H-indene molecule, aiding in blood coagulation prevention.

Experimental and ab initio computational studies on 4-(1H-benzo[d]imidazol-2-yl)-N,N-dimethylaniline

The study of 4-(1H-benzo[d]imidazol-2-yl)-N,N-dimethylaniline (C15H15N3) demonstrates its conformational flexibility and conformational stability, with good agreement between experimental and computational data.

The use of quantum chemical methods in corrosion inhibitor studies

Quantum chemical methods provide a quick and efficient method for studying the structure and behavior of corrosion inhibitors in electrochemistry.

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