Vibrational dynamics and molecular structure of 1H- and 3H-1,2,3-triazolo[4,5-b]pyridine and its methyl-derivatives based on DFT chemical quantum calculations

Lorenc, J.; Dymińska, Lucyna; Mohmed, Abudelrhman F.A.; Hanuza, J.; Talik, Z.; Mączka, Mirosław; Macalik, L.

doi:10.1016/j.chemphys.2007.02.016

Cited by 5 publications

(2 citation statements)

References 67 publications

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“…Table 2 shows that observed C-H and N-H bonds are shorter than the predicted values. Due to the low scattering factors of hydrogen atoms in X-ray diffraction, experimental bond lengths of C-H and N-H bonds are shorter than the estimated bond lengths [31,32].…”

Section: Molecular Geometriesmentioning

confidence: 88%

FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers

Yurdakul

Tanrıbuyurdu

2011

Struct Chem

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The molecular geometry, relative energy, and vibrational properties (harmonic wavenumbers, total energy distributions) of several plausible tautomers and homodimers of 1,2,4-triazole-3-carboxylic acid (TCA) molecule were analyzed by applying the density functional theory (DFT), with the B3LYP functional and the 6-311??G(d,p) basis set. FT-IR and FT-Raman spectra of the biomolecule TCA were recorded in the regions 4000-100 cm -1 and 3500-100 cm -1 , respectively. The calculated vibrational wavenumbers were compared with IR and Raman experimental data. The atomic charges and the dimer forms of the most stable tautomer were also discussed.

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Section: Molecular Geometriesmentioning

confidence: 88%

FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers

Yurdakul

Tanrıbuyurdu

2011

Struct Chem

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“…[3][4][5] These compounds exhibit tautomeric equilibrium between the thiol (> C-SH) and thione (> C=S) forms, as a consequence of the highly mobile protons in their structure. [6][7][8] In fact, thione-thiol tautomeric equilibrium have attracted great experimental [9][10][11][12][13] and theoretical interest [14][15][16][17] in chemistry and biochemistry. These forms can mutually interchange via intramolecular proton transfer between the nitrogen and the nearby carbonyl sulfur.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of the tautomerism and vibrational spectra of 4,5-diamine-2,6-dimercaptopyrimidine

Timm

Bonacin

Formiga³

et al. 2008

J. Braz. Chem. Soc.

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A 4,5-diamina-2,6-dimercaptopirimidina (DADMcP) constitui uma molécula multifuncional que apresenta uma tautomeria bastante complexa, com nove formas isoméricas possíveis. O estudo da tautomeria nesse composto foi realizado por meio da espectroscopia FTIR em associação com cálculos ab-initio HF/SCF e DFT. De acordo com os resultados teóricos, três tautômeros são favorecidos energeticamente, sendo a tiona a forma a mais estável. Os espectros vibracionais das formas tautoméricas mais estáveis foram simulados através de cálculos de DFT, permitindo a atribuição e elucidação do quadro complexo de bandas vibracionais observado experimentalmente, envolvendo a mistura de isômeros.The 4,5-diamine-2,6-dimercaptopyrimidine (DADMcP) compound is an interesting multifunctional species exhibiting a rather complex tautomerism, encompassing nine tautomeric forms. Investigation of tautomerism in this compound has been carried out by means of FTIR spectroscopy, in association with ab-initio HF/SCF and DFT calculations. According to this study three tautomers are energetically favored; the thione form being the most stable one. The theoretical vibrational spectra of such tautomeric forms have been successfully simulated by means of DFT calculations, allowing the elucidation and assignment of the complex composition of the vibrational bands observed for the mixture of isomers.

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Crystal and molecular structures, IR and Raman spectra, vibrational dynamics of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate – a new composite material

Dymińska

Sheweshen²,

Gągor

et al. 2017

Journal of Molecular Structure

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Vibrational dynamics and molecular structure of 1H- and 3H-1,2,3-triazolo[4,5-b]pyridine and its methyl-derivatives based on DFT chemical quantum calculations

Cited by 5 publications

References 67 publications

FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers

FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers

A theoretical study of the tautomerism and vibrational spectra of 4,5-diamine-2,6-dimercaptopyrimidine

Crystal and molecular structures, IR and Raman spectra, vibrational dynamics of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate – a new composite material

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