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Studies on the Acid–Base Equilibrium of Some Benzotriazolium Ylides

Neculai Doru Miron
Georgiana Surpateanu
Irinel Badea
Francine Cazier
Gheorghe Surpateanu


Puni tekst: engleski pdf 97 Kb

str. 553-558

preuzimanja: 822

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Sažetak

Acidity constants of benzotriazolium salts and the corresponding ylides represent quantitative parameters for the estimation of their stability. Experimental pKa values were determined using UV-spectrometry. For each species involved in acid-base equilibria, the theoretical total energies Et, solvatation energies Es and UV-VIS electronic transitions were calculated by AM1, PM3, RHF/6-31G*, AM1/H2O and ZINDO methods, respectively. Theoretical parameters confirm the experimental pKa values. Acidity constants together with theoretical energies constitute critical parameters for achieving good yields for the synthesis of ylides from their corresponding benzotriazolium salts.

Ključne riječi

benzotriazolium salts; ylides; acidity constants; theoretical parameters

Hrčak ID:

5762

URI

https://hrcak.srce.hr/5762

Datum izdavanja:

13.12.2006.

Posjeta: 1.463 *