THE FREE RADICAL BRO MINA TION OF ETHYL PYRIDAZINES: THEORETICAL STUDIES
| Autor: | Collins U. Ibeji, I. A. Adejoro, O. O. Adeboye, R. O. Ogede |
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| Rok vydání: | 2014 |
| Zdroj: | SOUTHERN BRAZILIAN JOURNAL OF CHEMISTRY. 22:53-60 |
| ISSN: | 2674-6891 0104-5431 |
| DOI: | 10.48141/sbjchem.v22.n22.2014.56_revista2014.pdf |
| Popis: | Theoretical studies on free radical bromination by N-bromosuccinimide were carried out on a range of ethyl-3-methoxy-pyridazine derivatives. The investigations of these reactions performed, in order to develop a convenient and rapid theoretical means of predicting selectivity. The geometry optimizations of the total energies of the reactants and the products were calculated using Semi-empirical; AMI, MNDO, PM3 e Hartree Fock, HF3- 21 G computational methods. The calculation performed using PM3 Hamiltonian gave the best qualitative predictions, thus providing a rapid method for the selectivity of the reactions used in the synthesis of novel heterocyclic analogs of neurotransmitters. |
| Databáze: | OpenAIRE |
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