| Autor: |
Fedotova, V. D., Evstegneeva, M. V., Zarubin, Yu. P., Purygin, P. P. |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2022, Vol. 2390 Issue 1, p1-4, 4p |
| Abstrakt: |
Prediction of the reactivity of azolides of aliphatic dicarboxylic acids in interaction with nucleophilic and electrophilic reagents has been carried out. The most stable conformations of these molecules (MMFF molecular mechanics method) and the surfaces of nucleophilic and electrophilic susceptibilities (DFT DGauss B88-PW91 method) were calculated. It has been shown that the reactivity of oxalic and malonic acid diazolides with nucleophilic and electrophilic agents changes depending on the number of nitrogen atoms in the heterocycle. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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