Journal
RUSSIAN CHEMICAL BULLETIN
Volume 64, Issue 5, Pages 1032-1038Publisher
SPRINGER
DOI: 10.1007/s11172-015-0972-9
Keywords
1,3,4-oxadiazole; 1,3,4-thiadiazole; 1,2,4-1H-triazole; 1,2,4-4H-triazole; 1,2,3,4-1H-tetrazole; 1,2,3,4-2H-tetrazole; electrophilic substitution; quantum chemical calculations; DFT/B3LYP/6-31G(D) method
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Funding
- Russian Science Foundation [14-50-00126]
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Density functional theory quantum chemical calculations of thermodynamic stabilities in the gas phase and in water were carried out for 1,3,4-oxadiazole and 1,3,4-thiadiazole, 1,2,4-1H-triazole and 1,2,4-4H-triazole, 1,2,3,4-1H-tetrazole and 1,2,3,4-2H-tetrazole molecules, and for cationic and bipolar (carbenoid) intermediates formed by these molecules in electrophilic substitution reactions (with proton as model electrophile) and the results obtained are compared. Differences in the chemical behavior of pairs of isomeric 1H- and 4H-1,2,4-triazoles and 1H- and 2H-tetrazoles are analyzed.
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