Thermodynamic study of asparagine and glycyl-asparagine using computational methods

Kiani, Farhoush; Behzadi, Hannaneh; Koohyar, Fardad

doi:10.1590/s1516-8913201500424

Cited by 5 publications

(2 citation statements)

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“…Intermolecular proton exchange for 3,6-di-tert.butyl-2-oxyphenoxyl with N-phenylanthranilic acid taking into account tautomeric transformations can be represented by the following scheme: (2) where A, B, C, D denote same forms of radical I differing spin of the hydrogen atom [8].…”

Section: Resultsmentioning

confidence: 99%

“…Currently, anthranilic acid and its derivatives including N-phenylanthranilic acid are actively studied by both experimental and quantumchemical methods. Such interest is caused by the widespread use of these aromatic amino acids in both pharmaceutical and organic chemistry and serves as the starting material for the synthesis of various substances [2][3][4].…”

Section: Introductionmentioning

confidence: 99%

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Investigation of intermolecular proton exchange of 3,6-di-tert-butyl-2-oxyphenoxyl withN-phenylanthranilic acid by ESR spectroscopy method

Nikolskiy¹,

Abilkanova²,

Golovenko³

et al. 2020

Bull. of the Kar. Univ. "Chem". Ser.

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Investigation of intermolecular proton exchange of 3,6-di-tert-butyl-2-oxyphenoxyl with N-phenylanthranilic acid by ESR spectroscopy method In this work we studied the intermolecular proton exchange (IPE) reaction between the spin probe of 3,6-ditert-butyl-2-hydroxyphenoxyl (I) and the aromatic amino acid N-phenylanthranilic acid (N-PhAA). The experimental spectra of the 3,6-di-tert-butyl-2-hydroxyphenoxyl-N-phenylanthranilic acid system were recorded using dynamic EPR spectroscopy. The studies were carried out in a non-aqueous indifferent solvent toluene in a wide temperature range. The theoretical EPR spectra of the radical IN -PhAA system corresponding to various process rates were successfully simulated using the ESR-EXHANGE program. This program is written in the modern version of the algorithmic language Fortran 90. The general line-form equation for the four-jump model have been derived from the modified Bloch equations. The second-order rate constants for the intermolecular proton exchange process between radical I and N-PhAA were determined by comparison of the experimental and simulated EPR spectra. The iterative least squares procedure was used for computer analysis of the kinetic data of intermolecular proton exchange and for obtaining activation parameters of the reaction. From kinetic data it follows that N-phenylanthranilic acid has the lowest value of protolytic ability in comparison with aminobenzoic acids.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%