| Autor: |
Ivashkevich, O. A., Gaponik, P. N., Matulis, Vit. E., Matulis, Vad. E. |
| Předmět: |
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| Zdroj: |
Russian Journal of General Chemistry; Feb2003, Vol. 73 Issue 2, p275-282, 8p |
| Abstrakt: |
The enthalpies of formation and total energies of a series of 1- and 2-substituted tetrazoles in the gas phase and in solution were calculated by MNDO and AM1 semiempirical methods and by a set of nonempirical procedures. The effect of solvent on the relative stability of N-substituted tetrazoles was estimated in terms of the PCM, SM5, and SCRF models. The possibility for isomerization of N-substituted tetrazoles, depending on the substituent in position 1 or 2, was studied at the MP2/6-31G*//HF/6-31G* level. According to the results of nonempirical calculations, 2-substituted tetrazoles are more stable in the gas phase, in keeping with the experimental data for the corresponding isomers. The solvent nature is an important factor affecting isomerization of N-substituted tetrazoles: Rise in the solvent polarity leads to displacement of the equilibrium toward 1-substituted isomers. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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