Zobrazeno 1 - 8
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pro vyhledávání: '"J. A. Kereselidze"'
Autor:
J. A. Kereselidze, Z. V. Pachuliya
Publikováno v:
Theoretical and Experimental Chemistry. 44:150-153
A model of proton transfer in the Beckmann rearrangement was developed by density functional theory (DFT) for the example of acetaldoxime. It was concluded that the Beckmann rearrangement of acetaldoxime may consist of three stages: Transfer of a pro
Publikováno v:
Chemistry of Heterocyclic Compounds. 42:918-928
Using the AM1 semiempirical quantum method the enthalpies of formation, ionization energies, electron affinities, energy differences between highest occupied and lowest unoccupied orbitals, atomic charges, bond orders, and dipole moments have been ca
Autor:
J. A. Kereselidze, E. J. Churgulia
Publikováno v:
Chemistry of Heterocyclic Compounds. 41:481-484
Values of the enthalpy (ΔH), atomic charges (qi), and bond orders (Pij) for six tautomeric forms of 4-amino-2-oxopyrimidine have been calculated by the semiempirical AM1 quantum-chemical method. It was found that the most stable of these is 4-amino-
Autor:
J. A. Kereselidze
Publikováno v:
Chemistry of Heterocyclic Compounds. 35:666-670
A new proton transfer mechanism is proposed for hydrazone-enehydrazine tautomerism through the cyclic dimer of the phenylhydrazones that take part in the E. Fischer indolization process. The energy, structural, and electronic indices of the proposed
Autor:
J. A. Kereselidze, T. J. Kikalishvili
Publikováno v:
Chemistry of Heterocyclic Compounds. 39:71-73
We have carried out a correlation analysis of some physicochemical characteristics of pyrrole, pyrazole, imidazole, triazole, and tetrazole, calculated by the semiempirical quantum-chemical AM1 method. We have found the linear dependences of the ioni
Autor:
T. J. Kikalishvili, J. A. Kereselidze
Publikováno v:
Chemistry of Heterocyclic Compounds. 38:1069-1071
The energy, electronic, and structural characteristics of the tautomeric transformation of imidazole were calculated by the quantum-chemical semiempirical AM1 method. It was concluded on the basis of the calculated data that proton transfer in the ta
Autor:
J. A. Kereselidze
Publikováno v:
Russian Chemical Bulletin. 43:907-908
A new scheme for the mechanism of Fischer indolization of arylhydrazones has been suggested based on quantum-chemical calculations by the MNDO AM1 method.
Publikováno v:
Russian Chemical Bulletin. 42:202-203
The heat of formation (ΔHf) of unsymmetrical ketone phenylhydrazones and their enehydrazine tautomers was calculated by the semi-empirical quantum-chemical AM1 method. It is concluded that from ΔHf values it is possible to judge the regioselectivit