The Electronic Structure of the Nitrogen Atoms of Allyl (5- pyridin-2-yl-[1,3,4]-thiadiazol-2-yl)-amine

Strzemecka, Leokadia

doi:10.3390/i7050231

IJMS

2006

DOI: 10.3390/i7050231

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The Electronic Structure of the Nitrogen Atoms of Allyl (5- pyridin-2-yl-[1,3,4]-thiadiazol-2-yl)-amine

Leokadia Strzemecka

Abstract: Abstract. The resonance structures of allyl-(5-pyridin-2-yl-[1,3,4]-thiadiazol-2-yl)-amine have been determined by means of its 1 H-(100 MHz, 500 MHz) 13 C-and 15 N-NMR spectra and B3LYP/6-31G* computations. The tautomeric equilibrium of this compound has been observed in the 1 H-NMR spectra (100 MHz).

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Cited by 3 publications

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The Studies of Structure of 2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1,3,4] Thiadiazol‐2‐yl) Amine in Solution

Strzemecka

Fijałkowski

Nowaczyk

2016

Journal of Heterocyclic Chem

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2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1,3,4] thiadiazol‐2‐yl) amine was studied by means of the 1H, 13C, 15N NMR spectroscopy and DFT calculations. On the basis of the one‐dimensional 1H, 13C, 15N‐NMR and two‐dimensional 1H‐13C HMQC, 1H‐13C HMBC, 1H‐15N HMQC, 1H1H NOESY, 1H1H COSY correlation spectra the amine‐type and the imine‐type tautomers have been determined in the solution. Variety of structural forms including: biradical, ionic–biradical, and ionic structures of the amine‐type a and of the imine‐type b, c tautomers exist in the solution. According to the DFT computations the differences in the total energy between a and b, a and c, and b and c tautomers are equal to 1.5 kJ/mol, 1.2 kJ/mol, and 0.3 kJ/mol, respectively.

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The Studies of Structure of 2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1,3,4] Thiadiazol‐2‐yl) Amine in Solution

Strzemecka

Fijałkowski

Nowaczyk

2016

Journal of Heterocyclic Chem

Self Cite

View full text Add to dashboard Cite

show abstract

The structure of N-allyl-(5-phenyl-[1,3,4]thiadiazol-2-yl) amine in solution and the solid state studied by the 1H, 13C, 15N NMR spectroscopy and X-ray crystallography

Strzemecka

Urbańczyk‐Lipkowska

2010

Journal of Molecular Structure

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Synthesis and Characterization of Novel Corrosion Inhibitor Derived from Oleic Acid: 2-Amino 5-Oleyl-1,3,4-Thiadiazol (AOT)

Junaedi

Kadhum

Al-Amiery

et al. 2012

International Journal of Electrochemical Science

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The Electronic Structure of the Nitrogen Atoms of Allyl (5- pyridin-2-yl-[1,3,4]-thiadiazol-2-yl)-amine

Cited by 3 publications

References 15 publications

The Studies of Structure of 2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1,3,4] Thiadiazol‐2‐yl) Amine in Solution

The Studies of Structure of 2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1,3,4] Thiadiazol‐2‐yl) Amine in Solution

The structure of N-allyl-(5-phenyl-[1,3,4]thiadiazol-2-yl) amine in solution and the solid state studied by the 1H, 13C, 15N NMR spectroscopy and X-ray crystallography

Synthesis and Characterization of Novel Corrosion Inhibitor Derived from Oleic Acid: 2-Amino 5-Oleyl-1,3,4-Thiadiazol (AOT)

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